4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide

C27H31ClN2O4S — CID 93486374

About 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide

4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide (PubChem CID 93486374) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
• PubChem CID: 93486374
• Molecular Formula: C27H31ClN2O4S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.17
• IUPAC Name: 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
• SMILES: COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1
• InChI: InChI=1S/C27H31ClN2O4S/c1-17(2)15-25(20-9-12-22(34-5)13-10-20)29-27(31)21-11-14-23(28)26(16-21)35(32,33)30-24-8-6-7-18(3)19(24)4/h6-14,16-17,25,30H,15H2,1-5H3,(H,29,31)/t25-/m0/s1
• InChIKey: BEBFRODYRFZEQM-VWLOTQADSA-N
• XLogP: 6.28
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?

The IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide (CID 93486374) is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide.

What is the SMILES notation for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?

The canonical SMILES for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide is COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1.

What is the InChIKey of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?

The InChIKey is BEBFRODYRFZEQM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-17(2)15-25(20-9-12-22(34-5)13-10-20)29-27(31)21-11-14-23(28)26(16-21)35(32,33)30-24-8-6-7-18(3)19(24)4/h6-14,16-17,25,30H,15H2,1-5H3,(H,29,31)/t25-/m0/s1.

What are the key properties of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?

4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide has a molecular weight of 515.08 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide is sourced from PubChem (CID 93486374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).