2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C38H38ClF3N2O5S — CID 123605399

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

2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 123605399) has the molecular formula C38H38ClF3N2O5S and a molecular weight of 727.25 g/mol. Its IUPAC name is 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 123605399
• Molecular Formula: C38H38ClF3N2O5S
• Molecular Weight: 727.25 g/mol
• Exact Mass: 726.21
• IUPAC Name: 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(C=CC(C)(C)C)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C38H38ClF3N2O5S/c1-24-21-29(39)13-15-31(24)32-16-14-30(23-34(32)38(40,41)42)44-36(46)33(27-9-5-25(6-10-27)17-18-37(2,3)4)22-26-7-11-28(12-8-26)35(45)43-19-20-50(47,48)49/h5-18,21,23,33H,19-20,22H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)
• InChIKey: MFACDGIYFJCDJM-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.25
LogP ≤ 5	8.98
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 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 123605399) is 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(C=CC(C)(C)C)cc2)cc1C(F)(F)F.

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

The InChIKey is MFACDGIYFJCDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF3N2O5S/c1-24-21-29(39)13-15-31(24)32-16-14-30(23-34(32)38(40,41)42)44-36(46)33(27-9-5-25(6-10-27)17-18-37(2,3)4)22-26-7-11-28(12-8-26)35(45)43-19-20-50(47,48)49/h5-18,21,23,33H,19-20,22H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49).

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

2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 727.25 g/mol, XLogP of 8.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 123605399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).