N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide

C23H19BrF2N2O2S — CID 18903959

IUPACN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H19BrF2N2O2S/c1-2-21(23(30)28-20-11-10-14(24)12-19(20)26)31-16-7-5-6-15(13-16)27-22(29)17-8-3-4-9-18(17)25/h3-13,21H,2H2,1H3,(H,27,29)(H,28,30)
InChIKeyLGSXYXFGFPQYSY-UHFFFAOYSA-N
MW505.38 g/mol
LogP6.49
Rot. Bonds7

About N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18903959) has the molecular formula C23H19BrF2N2O2S and a molecular weight of 505.38 g/mol. Its IUPAC name is N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18903959
Molecular FormulaC23H19BrF2N2O2S
Molecular Weight505.38 g/mol
Exact Mass504.03
IUPAC NameN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H19BrF2N2O2S/c1-2-21(23(30)28-20-11-10-14(24)12-19(20)26)31-16-7-5-6-15(13-16)27-22(29)17-8-3-4-9-18(17)25/h3-13,21H,2H2,1H3,(H,27,29)(H,28,30)
InChIKeyLGSXYXFGFPQYSY-UHFFFAOYSA-N
XLogP6.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.38
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906551
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907991
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902519
N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903991
2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide
CID 18904017
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309776
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 18903959) is N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide is CCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is LGSXYXFGFPQYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2N2O2S/c1-2-21(23(30)28-20-11-10-14(24)12-19(20)26)31-16-7-5-6-15(13-16)27-22(29)17-8-3-4-9-18(17)25/h3-13,21H,2H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 505.38 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18903959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).