2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H20BrFN2O2S — CID 134062578

IUPAC2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C19H20BrFN2O2S/c1-12-7-8-13(21)11-17(12)23-19(25)16(9-10-26-2)22-18(24)14-5-3-4-6-15(14)20/h3-8,11,16H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHBCIOHBJPDRCLG-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.39
Rot. Bonds7

About 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 134062578) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID134062578
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC Name2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C19H20BrFN2O2S/c1-12-7-8-13(21)11-17(12)23-19(25)16(9-10-26-2)22-18(24)14-5-3-4-6-15(14)20/h3-8,11,16H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHBCIOHBJPDRCLG-UHFFFAOYSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-bromo-N-(5-fluoro-2-methylphenyl)benzamide
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2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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N-[(2R)-1-(4-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 8865768
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
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2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
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2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
(2R)-2-(ethylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 31759124
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 134062578) is 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1cc(F)ccc1C.
What is the InChIKey of 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HBCIOHBJPDRCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c1-12-7-8-13(21)11-17(12)23-19(25)16(9-10-26-2)22-18(24)14-5-3-4-6-15(14)20/h3-8,11,16H,9-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 439.35 g/mol, XLogP of 4.39, 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-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 134062578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).