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

C18H17BrF2N2O2S — CID 41071797

IUPAC2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17BrF2N2O2S/c1-26-9-8-16(23-17(24)12-4-2-3-5-13(12)19)18(25)22-15-7-6-11(20)10-14(15)21/h2-7,10,16H,8-9H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyHFTZQVPVJDQCGX-MRXNPFEDSA-N
MW443.31 g/mol
LogP4.22
Rot. Bonds7

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

2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 41071797) has the molecular formula C18H17BrF2N2O2S and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID41071797
Molecular FormulaC18H17BrF2N2O2S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17BrF2N2O2S/c1-26-9-8-16(23-17(24)12-4-2-3-5-13(12)19)18(25)22-15-7-6-11(20)10-14(15)21/h2-7,10,16H,8-9H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyHFTZQVPVJDQCGX-MRXNPFEDSA-N
XLogP4.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 134062578
2-bromo-N-[1-(2,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112760740
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
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
N-[(2R)-1-(4-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 8865768
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-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55496924

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 41071797) is 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HFTZQVPVJDQCGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2S/c1-26-9-8-16(23-17(24)12-4-2-3-5-13(12)19)18(25)22-15-7-6-11(20)10-14(15)21/h2-7,10,16H,8-9H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 443.31 g/mol, XLogP of 4.22, 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-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 41071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).