2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid

C34H30Cl2F3NO5S — CID 91139531

About 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid

2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (PubChem CID 91139531) has the molecular formula C34H30Cl2F3NO5S and a molecular weight of 692.58 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
• PubChem CID: 91139531
• Molecular Formula: C34H30Cl2F3NO5S
• Molecular Weight: 692.58 g/mol
• Exact Mass: 691.12
• IUPAC Name: 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
• SMILES: CC(C)c1ccc(CN(c2ccc(C(CC=O)(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C34H30Cl2F3NO5S/c1-22(2)25-8-6-23(7-9-25)21-40(46(44,45)29-14-15-30(35)31(36)19-29)28-12-10-26(11-13-28)33(16-17-41,32(42)43)20-24-4-3-5-27(18-24)34(37,38)39/h3-15,17-19,22H,16,20-21H2,1-2H3,(H,42,43)
• InChIKey: RJHIAKHVHBEMIV-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.58
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

The IUPAC name of 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (CID 91139531) is 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid.

What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid is CC(C)c1ccc(CN(c2ccc(C(CC=O)(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

The InChIKey is RJHIAKHVHBEMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F3NO5S/c1-22(2)25-8-6-23(7-9-25)21-40(46(44,45)29-14-15-30(35)31(36)19-29)28-12-10-26(11-13-28)33(16-17-41,32(42)43)20-24-4-3-5-27(18-24)34(37,38)39/h3-15,17-19,22H,16,20-21H2,1-2H3,(H,42,43).

What are the key properties of 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid has a molecular weight of 692.58 g/mol, XLogP of 8.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 91139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).