(E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid

C34H30Cl2F3NO4S — CID 11542068

About (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid

(E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (PubChem CID 11542068) has the molecular formula C34H30Cl2F3NO4S and a molecular weight of 676.58 g/mol. Its IUPAC name is (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
• PubChem CID: 11542068
• Molecular Formula: C34H30Cl2F3NO4S
• Molecular Weight: 676.58 g/mol
• Exact Mass: 675.12
• IUPAC Name: (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
• SMILES: CC(C)c1ccc(CN(c2ccc(/C=C/C(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C34H30Cl2F3NO4S/c1-22(2)26-11-7-24(8-12-26)21-40(45(43,44)30-16-17-31(35)32(36)20-30)29-14-9-23(10-15-29)6-13-27(33(41)42)18-25-4-3-5-28(19-25)34(37,38)39/h3-17,19-20,22,27H,18,21H2,1-2H3,(H,41,42)/b13-6+
• InChIKey: DMDXZMOEIXFTBI-AWNIVKPZSA-N
• XLogP: 9.49
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.58
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (CID 11542068) is (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.

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

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

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

The InChIKey is DMDXZMOEIXFTBI-AWNIVKPZSA-N. The full InChI is InChI=1S/C34H30Cl2F3NO4S/c1-22(2)26-11-7-24(8-12-26)21-40(45(43,44)30-16-17-31(35)32(36)20-30)29-14-9-23(10-15-29)6-13-27(33(41)42)18-25-4-3-5-28(19-25)34(37,38)39/h3-17,19-20,22,27H,18,21H2,1-2H3,(H,41,42)/b13-6+.

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

(E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid has a molecular weight of 676.58 g/mol, XLogP of 9.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is sourced from PubChem (CID 11542068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).