2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid

C16H15ClN2O3S — CID 4136540

IUPAC2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCC(Sc1ncccc1C(=O)O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O3S/c1-2-13(14(20)19-11-6-3-5-10(17)9-11)23-15-12(16(21)22)7-4-8-18-15/h3-9,13H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyGPOAOEYZJIHSTR-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.94
Rot. Bonds6

About 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 4136540) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID4136540
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCC(Sc1ncccc1C(=O)O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O3S/c1-2-13(14(20)19-11-6-3-5-10(17)9-11)23-15-12(16(21)22)7-4-8-18-15/h3-9,13H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyGPOAOEYZJIHSTR-UHFFFAOYSA-N
XLogP3.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 92674766
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
N-(3-chlorophenyl)-2-(1-pyridin-4-ylethylsulfanyl)pyridine-3-carboxamide
CID 23093892
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
N-(3-chlorophenyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 26086401
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
(2R)-N-(4-chlorophenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 795640

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid (CID 4136540) is 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid is CCC(Sc1ncccc1C(=O)O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is GPOAOEYZJIHSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-2-13(14(20)19-11-6-3-5-10(17)9-11)23-15-12(16(21)22)7-4-8-18-15/h3-9,13H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 350.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 4136540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).