4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide

C28H46N6O4S — CID 143204220

About 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide (PubChem CID 143204220) has the molecular formula C28H46N6O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
• PubChem CID: 143204220
• Molecular Formula: C28H46N6O4S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.33
• IUPAC Name: 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
• SMILES: CCC(C)(C)NC(=O)N1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)CC1
• InChI: InChI=1S/C28H46N6O4S/c1-8-28(5,6)30-26(35)32-13-15-33(16-14-32)39(36,37)31(7)22-9-10-24-23(19-22)29-25(27(2,3)4)34(24)20-21-11-17-38-18-12-21/h9-10,19,21H,8,11-18,20H2,1-7H3,(H,30,35)
• InChIKey: KOTRRLPBWBMVCR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide?

The IUPAC name of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide (CID 143204220) is 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide?

The canonical SMILES for 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide is CCC(C)(C)NC(=O)N1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)CC1.

What is the InChIKey of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide?

The InChIKey is KOTRRLPBWBMVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6O4S/c1-8-28(5,6)30-26(35)32-13-15-33(16-14-32)39(36,37)31(7)22-9-10-24-23(19-22)29-25(27(2,3)4)34(24)20-21-11-17-38-18-12-21/h9-10,19,21H,8,11-18,20H2,1-7H3,(H,30,35).

What are the key properties of 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide?

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 143204220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).