2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid

C38H31NO5S — CID 69290881

IUPAC2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C38H31NO5S/c40-37(25-34(38(41)42)21-27-9-2-1-3-10-27)33-15-8-16-35(23-33)39(26-28-17-18-29-11-4-6-13-31(29)22-28)45(43,44)36-20-19-30-12-5-7-14-32(30)24-36/h1-20,22-24,34H,21,25-26H2,(H,41,42)
InChIKeyJUZLAAWEYZUMLO-UHFFFAOYSA-N
MW613.74 g/mol
LogP7.90
Rot. Bonds11

About 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid

2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid (PubChem CID 69290881) has the molecular formula C38H31NO5S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid
PubChem CID69290881
Molecular FormulaC38H31NO5S
Molecular Weight613.74 g/mol
Exact Mass613.19
IUPAC Name2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C38H31NO5S/c40-37(25-34(38(41)42)21-27-9-2-1-3-10-27)33-15-8-16-35(23-33)39(26-28-17-18-29-11-4-6-13-31(29)22-28)45(43,44)36-20-19-30-12-5-7-14-32(30)24-36/h1-20,22-24,34H,21,25-26H2,(H,41,42)
InChIKeyJUZLAAWEYZUMLO-UHFFFAOYSA-N
XLogP7.90
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid (CID 69290881) is 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid?
The InChIKey is JUZLAAWEYZUMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO5S/c40-37(25-34(38(41)42)21-27-9-2-1-3-10-27)33-15-8-16-35(23-33)39(26-28-17-18-29-11-4-6-13-31(29)22-28)45(43,44)36-20-19-30-12-5-7-14-32(30)24-36/h1-20,22-24,34H,21,25-26H2,(H,41,42).
What are the key properties of 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid has a molecular weight of 613.74 g/mol, XLogP of 7.90, 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-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 69290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).