1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C39H41ClN2O5S — CID 142707302

About 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 142707302) has the molecular formula C39H41ClN2O5S and a molecular weight of 685.29 g/mol. Its IUPAC name is 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 142707302
• Molecular Formula: C39H41ClN2O5S
• Molecular Weight: 685.29 g/mol
• Exact Mass: 684.24
• IUPAC Name: 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NC(C)S(=O)(=O)O)cc2)c2cccc(C3=CCC(C)(C)CC3)c2)cc1
• InChI: InChI=1S/C39H41ClN2O5S/c1-25-22-33(40)14-17-35(25)29-12-15-34(16-13-29)42-38(44)36(32-7-5-6-31(24-32)28-18-20-39(3,4)21-19-28)23-27-8-10-30(11-9-27)37(43)41-26(2)48(45,46)47/h5-18,22,24,26,36H,19-21,23H2,1-4H3,(H,41,43)(H,42,44)(H,45,46,47)
• InChIKey: XZIFPZAEHBTHNY-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.29
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 142707302) is 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NC(C)S(=O)(=O)O)cc2)c2cccc(C3=CCC(C)(C)CC3)c2)cc1.

What is the InChIKey of 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is XZIFPZAEHBTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN2O5S/c1-25-22-33(40)14-17-35(25)29-12-15-34(16-13-29)42-38(44)36(32-7-5-6-31(24-32)28-18-20-39(3,4)21-19-28)23-27-8-10-30(11-9-27)37(43)41-26(2)48(45,46)47/h5-18,22,24,26,36H,19-21,23H2,1-4H3,(H,41,43)(H,42,44)(H,45,46,47).

What are the key properties of 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 685.29 g/mol, XLogP of 8.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 142707302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).