4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide

C31H27ClN4O3S — CID 46773015

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide (PubChem CID 46773015) has the molecular formula C31H27ClN4O3S and a molecular weight of 571.10 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
• PubChem CID: 46773015
• Molecular Formula: C31H27ClN4O3S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.15
• IUPAC Name: 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
• SMILES: Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H27ClN4O3S/c1-23-11-16-27(32)19-30(23)36(40(38,39)28-8-3-2-4-9-28)21-24-12-14-25(15-13-24)31(37)34-20-26-7-5-6-10-29(26)35-18-17-33-22-35/h2-19,22H,20-21H2,1H3,(H,34,37)
• InChIKey: HFLFEVOGQOZHEJ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide?

The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide (CID 46773015) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide.

What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide?

The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide?

The InChIKey is HFLFEVOGQOZHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3S/c1-23-11-16-27(32)19-30(23)36(40(38,39)28-8-3-2-4-9-28)21-24-12-14-25(15-13-24)31(37)34-20-26-7-5-6-10-29(26)35-18-17-33-22-35/h2-19,22H,20-21H2,1H3,(H,34,37).

What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide?

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide has a molecular weight of 571.10 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 46773015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).