2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid

C35H27ClF3NO5S — CID 69290396

IUPAC2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C35H27ClF3NO5S/c36-32-16-13-24(18-31(32)35(37,38)39)22-40(46(44,45)30-15-14-25-9-4-5-10-26(25)20-30)29-12-6-11-27(19-29)33(41)21-28(34(42)43)17-23-7-2-1-3-8-23/h1-16,18-20,28H,17,21-22H2,(H,42,43)
InChIKeyQJWSBKHOFRZXEG-UHFFFAOYSA-N
MW666.12 g/mol
LogP8.42
Rot. Bonds11

About 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid

2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 69290396) has the molecular formula C35H27ClF3NO5S and a molecular weight of 666.12 g/mol. Its IUPAC name is 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid
PubChem CID69290396
Molecular FormulaC35H27ClF3NO5S
Molecular Weight666.12 g/mol
Exact Mass665.13
IUPAC Name2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C35H27ClF3NO5S/c36-32-16-13-24(18-31(32)35(37,38)39)22-40(46(44,45)30-15-14-25-9-4-5-10-26(25)20-30)29-12-6-11-27(19-29)33(41)21-28(34(42)43)17-23-7-2-1-3-8-23/h1-16,18-20,28H,17,21-22H2,(H,42,43)
InChIKeyQJWSBKHOFRZXEG-UHFFFAOYSA-N
XLogP8.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.12
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid (CID 69290396) is 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is QJWSBKHOFRZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClF3NO5S/c36-32-16-13-24(18-31(32)35(37,38)39)22-40(46(44,45)30-15-14-25-9-4-5-10-26(25)20-30)29-12-6-11-27(19-29)33(41)21-28(34(42)43)17-23-7-2-1-3-8-23/h1-16,18-20,28H,17,21-22H2,(H,42,43).
What are the key properties of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 666.12 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 69290396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).