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

C20H23BrN2O2S — CID 86963984

IUPACN-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N(C)c1ccc(Br)c(C)c1
InChIInChI=1S/C20H23BrN2O2S/c1-14-13-16(9-10-17(14)21)23(2)20(25)18(11-12-26-3)22-19(24)15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,22,24)
InChIKeyWVDZODRSQOTMIV-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.27
Rot. Bonds7

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

N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 86963984) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID86963984
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC NameN-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N(C)c1ccc(Br)c(C)c1
InChIInChI=1S/C20H23BrN2O2S/c1-14-13-16(9-10-17(14)21)23(2)20(25)18(11-12-26-3)22-19(24)15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,22,24)
InChIKeyWVDZODRSQOTMIV-UHFFFAOYSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
CID 119171954
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131
N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 95972038
N-[(2R)-1-(4-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 8865768
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55416222
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 86963984) is N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)N(C)c1ccc(Br)c(C)c1.
What is the InChIKey of N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is WVDZODRSQOTMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-14-13-16(9-10-17(14)21)23(2)20(25)18(11-12-26-3)22-19(24)15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 435.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 86963984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).