3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide

C32H36ClN3O6S — CID 68848592

About 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide

3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (PubChem CID 68848592) has the molecular formula C32H36ClN3O6S and a molecular weight of 626.18 g/mol. Its IUPAC name is 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
• PubChem CID: 68848592
• Molecular Formula: C32H36ClN3O6S
• Molecular Weight: 626.18 g/mol
• Exact Mass: 625.20
• IUPAC Name: 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
• SMILES: CC(NC(=O)c1cccc(S(=O)(=O)NC(=O)c2ccccc2)c1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C32H36ClN3O6S/c1-21(30(39)36-18-17-32(40,31(3,4)20-36)25-13-15-26(33)16-14-25)22(2)34-28(37)24-11-8-12-27(19-24)43(41,42)35-29(38)23-9-6-5-7-10-23/h5-16,19,21-22,40H,17-18,20H2,1-4H3,(H,34,37)(H,35,38)/t21-,22?,32+/m1/s1
• InChIKey: LKWHMWNHVQSFCA-BFNPTESYSA-N
• XLogP: 4.36
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.18
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?

The IUPAC name of 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (CID 68848592) is 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?

The canonical SMILES for 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)NC(=O)c2ccccc2)c1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?

The InChIKey is LKWHMWNHVQSFCA-BFNPTESYSA-N. The full InChI is InChI=1S/C32H36ClN3O6S/c1-21(30(39)36-18-17-32(40,31(3,4)20-36)25-13-15-26(33)16-14-25)22(2)34-28(37)24-11-8-12-27(19-24)43(41,42)35-29(38)23-9-6-5-7-10-23/h5-16,19,21-22,40H,17-18,20H2,1-4H3,(H,34,37)(H,35,38)/t21-,22?,32+/m1/s1.

What are the key properties of 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?

3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide has a molecular weight of 626.18 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzoylsulfamoyl)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 68848592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).