7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
TL;DR: 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate (CAS 147611-81-2) is a chemical compound with molecular formula C9H8N4O3S2 and molecular weight 284.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Also Known As: Dbd-ncs, 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate, 7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide, 4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole, 2,1,3-Benzoxadiazole-4-sulfonamide, 7-isothiocyanato-N,N-dimethyl-
| Molecular Formula | C9H8N4O3S2 |
|---|---|
| Molecular Weight | 284.00 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 129.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 284.00378 |
| Heavy Atoms | 18 |
| Complexity | 455.0 |
Chemical Identifiers
| CAS Number | 147611-81-2 |
|---|---|
| SMILES | CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S |
| InChIKey | SUOZAUUDBKHLHQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate (CAS 147611-81-2), with molecular formula C9H8N4O3S2 and molecular weight 284.00 g/mol. IUPAC: 7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide.
Chemical Property Profile of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
Property Insights of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate. The TPSA of 129.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate. Following Lipinski's Rule of Five, 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate?
The CAS number of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate is 147611-81-2.
What is the molecular formula of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate?
The molecular formula of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate is C9H8N4O3S2.
What is the molecular weight of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate?
The molecular weight of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate is 284.00 g/mol.
Where can I buy 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate?
You can request a quote for 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.