4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C29H35ClN4O3S2 — CID 44924556

About 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44924556) has the molecular formula C29H35ClN4O3S2 and a molecular weight of 587.21 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44924556
• Molecular Formula: C29H35ClN4O3S2
• Molecular Weight: 587.21 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)cc1.Cl
• InChI: InChI=1S/C29H34N4O3S2.ClH/c1-6-32(20-23-10-8-7-9-11-23)38(35,36)25-14-12-24(13-15-25)28(34)33(17-16-31(4)5)29-30-27-22(3)18-21(2)19-26(27)37-29;/h7-15,18-19H,6,16-17,20H2,1-5H3;1H
• InChIKey: DWFQVAYHNZNKLH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.21
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44924556) is 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)cc1.Cl.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is DWFQVAYHNZNKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2.ClH/c1-6-32(20-23-10-8-7-9-11-23)38(35,36)25-14-12-24(13-15-25)28(34)33(17-16-31(4)5)29-30-27-22(3)18-21(2)19-26(27)37-29;/h7-15,18-19H,6,16-17,20H2,1-5H3;1H.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 587.21 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44924556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).