4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide

C19H21ClN2O2S — CID 24536254

IUPAC4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
SMILESCSc1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C19H21ClN2O2S/c1-12(2)17(22-18(23)13-7-9-14(20)10-8-13)19(24)21-15-5-4-6-16(11-15)25-3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyFAXZDGSXDBSFPZ-KRWDZBQOSA-N
MW376.91 g/mol
LogP4.45
Rot. Bonds6

About 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide (PubChem CID 24536254) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
PubChem CID24536254
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
SMILESCSc1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C19H21ClN2O2S/c1-12(2)17(22-18(23)13-7-9-14(20)10-8-13)19(24)21-15-5-4-6-16(11-15)25-3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyFAXZDGSXDBSFPZ-KRWDZBQOSA-N
XLogP4.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[3-methyl-1-(3-methylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 55416259
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
(2R)-2-(4-chlorophenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 2665735
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
5-chloro-N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 46180343
2,4-dichloro-N-[(2S)-1-(3-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9042478
4-chloro-N-[3-methyl-1-oxo-1-[3-(2-oxopiperidin-1-yl)anilino]butan-2-yl]benzamide
CID 112819938
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
CID 31444424
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
N-[1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 112763253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide (CID 24536254) is 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide is CSc1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
The InChIKey is FAXZDGSXDBSFPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-12(2)17(22-18(23)13-7-9-14(20)10-8-13)19(24)21-15-5-4-6-16(11-15)25-3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide has a molecular weight of 376.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24536254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).