2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C29H31ClN2O3S — CID 126032040

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 126032040) has the molecular formula C29H31ClN2O3S and a molecular weight of 523.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
• PubChem CID: 126032040
• Molecular Formula: C29H31ClN2O3S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCCC2=CCCCC2)cc1
• InChI: InChI=1S/C29H31ClN2O3S/c1-22-11-17-26(18-12-22)36(34,35)32(21-24-13-15-25(30)16-14-24)28-10-6-5-9-27(28)29(33)31-20-19-23-7-3-2-4-8-23/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,31,33)
• InChIKey: RNQBGDMPOJOVLV-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 126032040) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCCC2=CCCCC2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?

The InChIKey is RNQBGDMPOJOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3S/c1-22-11-17-26(18-12-22)36(34,35)32(21-24-13-15-25(30)16-14-24)28-10-6-5-9-27(28)29(33)31-20-19-23-7-3-2-4-8-23/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,31,33).

What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 523.10 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 126032040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).