RefChem:337195
TL;DR: RefChem:337195 (CAS 39841-98-0) is a chemical compound with molecular formula C22H31N3O5S3 and molecular weight 513.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonate
Also Known As: Dibenzo(b,f)thiepin-8-sulfonamide, 10,11-dihydro-N,N-dimethyl-10-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:1:1), N,N-dimethyl-6-(4-methylpiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-8-sulfonamide; methanesulfonate, DIBENZO(b,f)THIEPIN-8-SULFONAMIDE, 10,11-DIHYDRO-N,N-DIMETHYL-10-(4-METHYL-1-PIP, Dibenzo[b,f]thiepin-8-sulfonamide, 10,11-dihydro-N,N-dimethyl-10-(4-methyl-1-piperazinyl)-, monomethanesulfonate, N,N-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide; methanesulfonate
| Molecular Formula | C22H31N3O5S3 |
|---|---|
| Molecular Weight | 513.14 g/mol |
| LogP | 0.68 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 513.1426 |
| Heavy Atoms | 33 |
| Complexity | 707.0 |
Chemical Identifiers
| CAS Number | 39841-98-0 |
|---|---|
| SMILES | C[NH+]1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.CS(=O)(=O)[O-] |
| InChIKey | SNMDCRUEMUUGKH-UHFFFAOYSA-N |
Product Overview
RefChem:337195 (CAS 39841-98-0), with molecular formula C22H31N3O5S3 and molecular weight 513.14 g/mol. IUPAC: N,N-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonate.
Chemical Property Profile of RefChem:337195
Property Insights of RefChem:337195
The XLogP value of 0.68 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:337195. The TPSA of 144.0 Ų indicates high polarity, suggesting RefChem:337195 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:337195 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:337195?
The CAS number of RefChem:337195 is 39841-98-0.
What is the molecular formula of RefChem:337195?
The molecular formula of RefChem:337195 is C22H31N3O5S3.
What is the molecular weight of RefChem:337195?
The molecular weight of RefChem:337195 is 513.14 g/mol.
Where can I buy RefChem:337195?
You can request a quote for RefChem:337195 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:337195?
Yes, KEHONG BIO provides custom synthesis services for RefChem:337195 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.