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

C34H30Cl2F3NO5S — CID 11534905

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

4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (PubChem CID 11534905) has the molecular formula C34H30Cl2F3NO5S and a molecular weight of 692.58 g/mol. Its IUPAC name is 4-[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: 4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
• PubChem CID: 11534905
• Molecular Formula: C34H30Cl2F3NO5S
• Molecular Weight: 692.58 g/mol
• Exact Mass: 691.12
• IUPAC Name: 4-[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(=O)CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C34H30Cl2F3NO5S/c1-21(2)24-8-6-22(7-9-24)20-40(46(44,45)29-14-15-30(35)31(36)19-29)28-12-10-25(11-13-28)32(41)18-26(33(42)43)16-23-4-3-5-27(17-23)34(37,38)39/h3-15,17,19,21,26H,16,18,20H2,1-2H3,(H,42,43)
• InChIKey: KRSNXOXPNDWISQ-UHFFFAOYSA-N
• XLogP: 9.05
• 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	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (CID 11534905) is 4-[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 4-[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 4-[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(=O)CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.

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

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

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

4-[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 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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 11534905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).