N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide

C31H36N4O4S — CID 46145795

About N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide

N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide (PubChem CID 46145795) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide
• PubChem CID: 46145795
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide
• SMILES: COc1ccc(-c2cn(-c3ccc(C(C)C)cc3)c(NC(=O)CN(C(C)C)S(=O)(=O)c3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C31H36N4O4S/c1-21(2)24-9-13-26(14-10-24)34-19-29(25-11-15-27(39-6)16-12-25)32-31(34)33-30(36)20-35(22(3)4)40(37,38)28-17-7-23(5)8-18-28/h7-19,21-22H,20H2,1-6H3,(H,32,33,36)
• InChIKey: NNTSZZVZMFSOBS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide (CID 46145795) is N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide is COc1ccc(-c2cn(-c3ccc(C(C)C)cc3)c(NC(=O)CN(C(C)C)S(=O)(=O)c3ccc(C)cc3)n2)cc1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide?

The InChIKey is NNTSZZVZMFSOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-21(2)24-9-13-26(14-10-24)34-19-29(25-11-15-27(39-6)16-12-25)32-31(34)33-30(36)20-35(22(3)4)40(37,38)28-17-7-23(5)8-18-28/h7-19,21-22H,20H2,1-6H3,(H,32,33,36).

What are the key properties of N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide?

N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide has a molecular weight of 560.72 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 46145795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).