2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid

C31H23Cl3F3NO5S — CID 87928972

About 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid

2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 87928972) has the molecular formula C31H23Cl3F3NO5S and a molecular weight of 684.95 g/mol. Its IUPAC name is 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
• PubChem CID: 87928972
• Molecular Formula: C31H23Cl3F3NO5S
• Molecular Weight: 684.95 g/mol
• Exact Mass: 683.03
• IUPAC Name: 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
• SMILES: O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cc2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H23Cl3F3NO5S/c32-25-11-6-19(16-24(25)31(35,36)37)15-23-28(13-12-26(33)29(23)34)44(42,43)38-22-9-7-20(8-10-22)27(39)17-21(30(40)41)14-18-4-2-1-3-5-18/h1-13,16,21,38H,14-15,17H2,(H,40,41)
• InChIKey: DOJQXRWPJCDSDB-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?

The IUPAC name of 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid (CID 87928972) is 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid.

What is the SMILES notation for 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?

The canonical SMILES for 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cc2ccc(Cl)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?

The InChIKey is DOJQXRWPJCDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl3F3NO5S/c32-25-11-6-19(16-24(25)31(35,36)37)15-23-28(13-12-26(33)29(23)34)44(42,43)38-22-9-7-20(8-10-22)27(39)17-21(30(40)41)14-18-4-2-1-3-5-18/h1-13,16,21,38H,14-15,17H2,(H,40,41).

What are the key properties of 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?

2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 684.95 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 87928972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).