3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide

C33H40N4O4S2 — CID 72582937

About 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide (PubChem CID 72582937) has the molecular formula C33H40N4O4S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide
• PubChem CID: 72582937
• Molecular Formula: C33H40N4O4S2
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.25
• IUPAC Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide
• SMILES: CCCc1nc2c(C)cc(C(=O)NC(CS)CC(C)C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
• InChI: InChI=1S/C33H40N4O4S2/c1-6-9-31-35-32-22(4)17-26(33(39)34-27(20-42)16-21(2)3)18-29(32)37(31)19-24-12-14-25(15-13-24)28-10-7-8-11-30(28)43(40,41)36-23(5)38/h7-8,10-15,17-18,21,27,42H,6,9,16,19-20H2,1-5H3,(H,34,39)(H,36,38)
• InChIKey: HCQUTGNOFLMDKP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 110.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide?

The IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide (CID 72582937) is 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide.

What is the SMILES notation for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide?

The canonical SMILES for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NC(CS)CC(C)C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.

What is the InChIKey of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide?

The InChIKey is HCQUTGNOFLMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4S2/c1-6-9-31-35-32-22(4)17-26(33(39)34-27(20-42)16-21(2)3)18-29(32)37(31)19-24-12-14-25(15-13-24)28-10-7-8-11-30(28)43(40,41)36-23(5)38/h7-8,10-15,17-18,21,27,42H,6,9,16,19-20H2,1-5H3,(H,34,39)(H,36,38).

What are the key properties of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide?

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide has a molecular weight of 620.84 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide is sourced from PubChem (CID 72582937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).