2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H21BrN2O2S — CID 43001578

IUPAC2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H21BrN2O2S/c1-13-6-5-7-14(12-13)21-19(24)17(10-11-25-2)22-18(23)15-8-3-4-9-16(15)20/h3-9,12,17H,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyYCZHIGGDSJQOJP-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.25
Rot. Bonds7

About 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43001578) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43001578
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H21BrN2O2S/c1-13-6-5-7-14(12-13)21-19(24)17(10-11-25-2)22-18(23)15-8-3-4-9-16(15)20/h3-9,12,17H,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyYCZHIGGDSJQOJP-UHFFFAOYSA-N
XLogP4.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(2,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112760740
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 26993785
methyl 2-[3-[[(2R)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939267
methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939268
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 134062578
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
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-[(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-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43001578) is 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YCZHIGGDSJQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-13-6-5-7-14(12-13)21-19(24)17(10-11-25-2)22-18(23)15-8-3-4-9-16(15)20/h3-9,12,17H,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 421.36 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43001578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).