2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide

C24H23BrN2O2S — CID 2473835

IUPAC2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23BrN2O2S/c1-30-16-15-22(27-23(28)20-9-5-6-10-21(20)25)24(29)26-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyNOHWMAGXDMKHCS-QFIPXVFZSA-N
MW483.43 g/mol
LogP5.61
Rot. Bonds8

About 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide

2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide (PubChem CID 2473835) has the molecular formula C24H23BrN2O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
PubChem CID2473835
Molecular FormulaC24H23BrN2O2S
Molecular Weight483.43 g/mol
Exact Mass482.07
IUPAC Name2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23BrN2O2S/c1-30-16-15-22(27-23(28)20-9-5-6-10-21(20)25)24(29)26-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyNOHWMAGXDMKHCS-QFIPXVFZSA-N
XLogP5.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55496924
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059
2-bromo-N-[1-(2,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112760740
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41071797

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide (CID 2473835) is 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The InChIKey is NOHWMAGXDMKHCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23BrN2O2S/c1-30-16-15-22(27-23(28)20-9-5-6-10-21(20)25)24(29)26-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide has a molecular weight of 483.43 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 2473835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).