2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C28H24N2O4S — CID 18895721

IUPAC2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H24N2O4S/c1-2-25(27(32)30-24-16-7-10-18-9-3-4-13-21(18)24)35-20-12-8-11-19(17-20)29-26(31)22-14-5-6-15-23(22)28(33)34/h3-17,25H,2H2,1H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyQIFWZWFHFNAGIH-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.30
Rot. Bonds8

About 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895721) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895721
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H24N2O4S/c1-2-25(27(32)30-24-16-7-10-18-9-3-4-13-21(18)24)35-20-12-8-11-19(17-20)29-26(31)22-14-5-6-15-23(22)28(33)34/h3-17,25H,2H2,1H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyQIFWZWFHFNAGIH-UHFFFAOYSA-N
XLogP6.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897454
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895721) is 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is QIFWZWFHFNAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-2-25(27(32)30-24-16-7-10-18-9-3-4-13-21(18)24)35-20-12-8-11-19(17-20)29-26(31)22-14-5-6-15-23(22)28(33)34/h3-17,25H,2H2,1H3,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 484.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).