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

C29H35ClN4O4S2 — CID 44930301

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

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44930301) has the molecular formula C29H35ClN4O4S2 and a molecular weight of 603.21 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44930301
• Molecular Formula: C29H35ClN4O4S2
• Molecular Weight: 603.21 g/mol
• Exact Mass: 602.18
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)cccc3s2)cc1.Cl
• InChI: InChI=1S/C29H34N4O4S2.ClH/c1-5-32(21-22-11-7-6-8-12-22)39(35,36)24-17-15-23(16-18-24)28(34)33(20-10-19-31(2)3)29-30-27-25(37-4)13-9-14-26(27)38-29;/h6-9,11-18H,5,10,19-21H2,1-4H3;1H
• InChIKey: VOXNVMLATGVYBJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.21
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44930301) is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)cccc3s2)cc1.Cl.

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

The InChIKey is VOXNVMLATGVYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S2.ClH/c1-5-32(21-22-11-7-6-8-12-22)39(35,36)24-17-15-23(16-18-24)28(34)33(20-10-19-31(2)3)29-30-27-25(37-4)13-9-14-26(27)38-29;/h6-9,11-18H,5,10,19-21H2,1-4H3;1H.

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

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 603.21 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44930301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).