4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide

C25H34N4O4S2 — CID 43964119

About 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide

4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964119) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964119
• Molecular Formula: C25H34N4O4S2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)ccc3s2)cc1
• InChI: InChI=1S/C25H34N4O4S2/c1-6-7-16-28(4)35(31,32)21-12-9-19(10-13-21)24(30)29(17-8-15-27(2)3)25-26-22-18-20(33-5)11-14-23(22)34-25/h9-14,18H,6-8,15-17H2,1-5H3
• InChIKey: KKNOPSGMWKVJTP-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 43964119) is 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)ccc3s2)cc1.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is KKNOPSGMWKVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-6-7-16-28(4)35(31,32)21-12-9-19(10-13-21)24(30)29(17-8-15-27(2)3)25-26-22-18-20(33-5)11-14-23(22)34-25/h9-14,18H,6-8,15-17H2,1-5H3.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 518.71 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).