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

C42H33NO5S — CID 11422457

IUPAC4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3cc4ccccc4cc3c2)c1
InChIInChI=1S/C42H33NO5S/c44-41(27-38(42(45)46)21-29-9-2-1-3-10-29)36-15-8-16-39(25-36)43(28-30-17-18-31-11-4-5-12-32(31)22-30)49(47,48)40-20-19-35-23-33-13-6-7-14-34(33)24-37(35)26-40/h1-20,22-26,38H,21,27-28H2,(H,45,46)
InChIKeyCQIVFZIDUIVKRL-UHFFFAOYSA-N
MW663.80 g/mol
LogP9.06
Rot. Bonds11

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

4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid (PubChem CID 11422457) has the molecular formula C42H33NO5S and a molecular weight of 663.80 g/mol. Its IUPAC name is 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid
PubChem CID11422457
Molecular FormulaC42H33NO5S
Molecular Weight663.80 g/mol
Exact Mass663.21
IUPAC Name4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3cc4ccccc4cc3c2)c1
InChIInChI=1S/C42H33NO5S/c44-41(27-38(42(45)46)21-29-9-2-1-3-10-29)36-15-8-16-39(25-36)43(28-30-17-18-31-11-4-5-12-32(31)22-30)49(47,48)40-20-19-35-23-33-13-6-7-14-34(33)24-37(35)26-40/h1-20,22-26,38H,21,27-28H2,(H,45,46)
InChIKeyCQIVFZIDUIVKRL-UHFFFAOYSA-N
XLogP9.06
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-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 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid (CID 11422457) is 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3cc4ccccc4cc3c2)c1.
What is the InChIKey of 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid?
The InChIKey is CQIVFZIDUIVKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO5S/c44-41(27-38(42(45)46)21-29-9-2-1-3-10-29)36-15-8-16-39(25-36)43(28-30-17-18-31-11-4-5-12-32(31)22-30)49(47,48)40-20-19-35-23-33-13-6-7-14-34(33)24-37(35)26-40/h1-20,22-26,38H,21,27-28H2,(H,45,46).
What are the key properties of 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid?
4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid has a molecular weight of 663.80 g/mol, XLogP of 9.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 11422457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).