4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide

C20H23ClN2O2S — CID 31444424

IUPAC4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCSc1ccccc1
InChIInChI=1S/C20H23ClN2O2S/c1-14(2)18(23-19(24)15-8-10-16(21)11-9-15)20(25)22-12-13-26-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyNKYLSYYYCAJEHH-SFHVURJKSA-N
MW390.94 g/mol
LogP4.00
Rot. Bonds8

About 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide (PubChem CID 31444424) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
PubChem CID31444424
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCSc1ccccc1
InChIInChI=1S/C20H23ClN2O2S/c1-14(2)18(23-19(24)15-8-10-16(21)11-9-15)20(25)22-12-13-26-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyNKYLSYYYCAJEHH-SFHVURJKSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259022
(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119529498
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
CID 2510831
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 95151348
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide (CID 31444424) is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCSc1ccccc1.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide?
The InChIKey is NKYLSYYYCAJEHH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-14(2)18(23-19(24)15-8-10-16(21)11-9-15)20(25)22-12-13-26-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide?
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide has a molecular weight of 390.94 g/mol, XLogP of 4.00, 8 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-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 31444424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).