2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide

C32H35N3O5S — CID 146256879

About 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide

2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 146256879) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
• PubChem CID: 146256879
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cccc3c2OC(C)(C)C3)cc1
• InChI: InChI=1S/C32H35N3O5S/c1-4-41(38,39)25-13-10-20(11-14-25)27(19-36)34-31(37)22-12-15-28-26(16-22)33-30(21-8-9-21)35(28)18-24-7-5-6-23-17-32(2,3)40-29(23)24/h5-7,10-16,21,27,36H,4,8-9,17-19H2,1-3H3,(H,34,37)/t27-/m0/s1
• InChIKey: LCIMARSGJDEUOJ-MHZLTWQESA-N
• XLogP: 4.93
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (CID 146256879) is 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cccc3c2OC(C)(C)C3)cc1.

What is the InChIKey of 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?

The InChIKey is LCIMARSGJDEUOJ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-4-41(38,39)25-13-10-20(11-14-25)27(19-36)34-31(37)22-12-15-28-26(16-22)33-30(21-8-9-21)35(28)18-24-7-5-6-23-17-32(2,3)40-29(23)24/h5-7,10-16,21,27,36H,4,8-9,17-19H2,1-3H3,(H,34,37)/t27-/m0/s1.

What are the key properties of 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?

2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146256879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).