(E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid

C35H32Cl2F3NO4S — CID 11549323

About (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid

(E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (PubChem CID 11549323) has the molecular formula C35H32Cl2F3NO4S and a molecular weight of 690.61 g/mol. Its IUPAC name is (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
• PubChem CID: 11549323
• Molecular Formula: C35H32Cl2F3NO4S
• Molecular Weight: 690.61 g/mol
• Exact Mass: 689.14
• IUPAC Name: (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
• SMILES: CC(C)(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/C35H32Cl2F3NO4S/c1-34(2,3)27-13-8-24(9-14-27)22-41(46(44,45)30-17-18-31(36)32(37)21-30)29-15-10-23(11-16-29)7-12-26(33(42)43)19-25-5-4-6-28(20-25)35(38,39)40/h4-18,20-21,26H,19,22H2,1-3H3,(H,42,43)/b12-7+
• InChIKey: GNGHNTNXTIJLGQ-KPKJPENVSA-N
• XLogP: 9.66
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.61
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?

The IUPAC name of (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (CID 11549323) is (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.

What is the SMILES notation for (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?

The canonical SMILES for (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is CC(C)(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-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?

The InChIKey is GNGHNTNXTIJLGQ-KPKJPENVSA-N. The full InChI is InChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)27-13-8-24(9-14-27)22-41(46(44,45)30-17-18-31(36)32(37)21-30)29-15-10-23(11-16-29)7-12-26(33(42)43)19-25-5-4-6-28(20-25)35(38,39)40/h4-18,20-21,26H,19,22H2,1-3H3,(H,42,43)/b12-7+.

What are the key properties of (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?

(E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid has a molecular weight of 690.61 g/mol, XLogP of 9.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is sourced from PubChem (CID 11549323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).