2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C15H19BrN2O2S — CID 9165453

IUPAC2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC1CC1
InChIInChI=1S/C15H19BrN2O2S/c1-21-9-8-13(15(20)17-10-6-7-10)18-14(19)11-4-2-3-5-12(11)16/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeySEAKBQKWZZEOSR-CYBMUJFWSA-N
MW371.30 g/mol
LogP2.58
Rot. Bonds7

About 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 9165453) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID9165453
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC1CC1
InChIInChI=1S/C15H19BrN2O2S/c1-21-9-8-13(15(20)17-10-6-7-10)18-14(19)11-4-2-3-5-12(11)16/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeySEAKBQKWZZEOSR-CYBMUJFWSA-N
XLogP2.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 26993785
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 9165453) is 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC1CC1.
What is the InChIKey of 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SEAKBQKWZZEOSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-21-9-8-13(15(20)17-10-6-7-10)18-14(19)11-4-2-3-5-12(11)16/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 371.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9165453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).