4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide

C28H31N5O3S — CID 90216894

About 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide

4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 90216894) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
• PubChem CID: 90216894
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
• SMILES: C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(Nc4ccccc4)[nH]c3c2)CC1)c1ccccc1
• InChI: InChI=1S/C28H31N5O3S/c1-19(20-8-4-2-5-9-20)29-27(34)21-12-14-23(15-13-21)33-37(35,36)24-16-17-25-26(18-24)32-28(31-25)30-22-10-6-3-7-11-22/h2-11,16-19,21,23,33H,12-15H2,1H3,(H,29,34)(H2,30,31,32)/t19-,21?,23?/m1/s1
• InChIKey: SOTHLBMVZPPEGR-VWRAKTAISA-N
• XLogP: 5.02
• TPSA: 115.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide (CID 90216894) is 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(Nc4ccccc4)[nH]c3c2)CC1)c1ccccc1.

What is the InChIKey of 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?

The InChIKey is SOTHLBMVZPPEGR-VWRAKTAISA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-19(20-8-4-2-5-9-20)29-27(34)21-12-14-23(15-13-21)33-37(35,36)24-16-17-25-26(18-24)32-28(31-25)30-22-10-6-3-7-11-22/h2-11,16-19,21,23,33H,12-15H2,1H3,(H,29,34)(H2,30,31,32)/t19-,21?,23?/m1/s1.

What are the key properties of 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide?

4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90216894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).