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

C31H23ClF5NO5S — CID 87928902

IUPAC2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C31H23ClF5NO5S/c32-25-10-9-19(15-24(25)31(35,36)37)14-23-28(12-11-26(33)29(23)34)44(42,43)38-22-8-4-7-20(16-22)27(39)17-21(30(40)41)13-18-5-2-1-3-6-18/h1-12,15-16,21,38H,13-14,17H2,(H,40,41)
InChIKeyOMAWUFHPGMSYPK-UHFFFAOYSA-N
MW652.04 g/mol
LogP7.54
Rot. Bonds11

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

2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 87928902) has the molecular formula C31H23ClF5NO5S and a molecular weight of 652.04 g/mol. Its IUPAC name is 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
PubChem CID87928902
Molecular FormulaC31H23ClF5NO5S
Molecular Weight652.04 g/mol
Exact Mass651.09
IUPAC Name2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C31H23ClF5NO5S/c32-25-10-9-19(15-24(25)31(35,36)37)14-23-28(12-11-26(33)29(23)34)44(42,43)38-22-8-4-7-20(16-22)27(39)17-21(30(40)41)13-18-5-2-1-3-6-18/h1-12,15-16,21,38H,13-14,17H2,(H,40,41)
InChIKeyOMAWUFHPGMSYPK-UHFFFAOYSA-N
XLogP7.54
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid (CID 87928902) is 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2Cc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is OMAWUFHPGMSYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF5NO5S/c32-25-10-9-19(15-24(25)31(35,36)37)14-23-28(12-11-26(33)29(23)34)44(42,43)38-22-8-4-7-20(16-22)27(39)17-21(30(40)41)13-18-5-2-1-3-6-18/h1-12,15-16,21,38H,13-14,17H2,(H,40,41).
What are the key properties of 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 652.04 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 87928902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).