2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C39H33ClF3N3O6S — CID 126481154

About 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 126481154) has the molecular formula C39H33ClF3N3O6S and a molecular weight of 764.22 g/mol. Its IUPAC name is 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 126481154
• Molecular Formula: C39H33ClF3N3O6S
• Molecular Weight: 764.22 g/mol
• Exact Mass: 763.17
• IUPAC Name: 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(-c3ccc(/C(=N/O)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C39H33ClF3N3O6S/c1-24-22-32(40)16-19-34(24)28-14-17-33(18-15-28)45-38(48)35(23-25-2-4-31(5-3-25)37(47)44-20-21-53(50,51)52)29-10-6-26(7-11-29)27-8-12-30(13-9-27)36(46-49)39(41,42)43/h2-19,22,35,49H,20-21,23H2,1H3,(H,44,47)(H,45,48)(H,50,51,52)/b46-36-/t35-/m1/s1
• InChIKey: JVSCTCYCRFHPFU-YJBUYZOKSA-N
• XLogP: 8.31
• TPSA: 145.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.22
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 126481154) is 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(-c3ccc(/C(=N/O)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is JVSCTCYCRFHPFU-YJBUYZOKSA-N. The full InChI is InChI=1S/C39H33ClF3N3O6S/c1-24-22-32(40)16-19-34(24)28-14-17-33(18-15-28)45-38(48)35(23-25-2-4-31(5-3-25)37(47)44-20-21-53(50,51)52)29-10-6-26(7-11-29)27-8-12-30(13-9-27)36(46-49)39(41,42)43/h2-19,22,35,49H,20-21,23H2,1H3,(H,44,47)(H,45,48)(H,50,51,52)/b46-36-/t35-/m1/s1.

What are the key properties of 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 764.22 g/mol, XLogP of 8.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 126481154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).