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

C24H22BrFN2O2S — CID 18906551

IUPACN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C24H22BrFN2O2S/c1-3-22(24(30)28-21-12-11-16(25)13-20(21)26)31-18-9-6-8-17(14-18)27-23(29)19-10-5-4-7-15(19)2/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyLRXLFRBZKNHWNK-UHFFFAOYSA-N
MW501.42 g/mol
LogP6.66
Rot. Bonds7

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

N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18906551) has the molecular formula C24H22BrFN2O2S and a molecular weight of 501.42 g/mol. Its IUPAC name is N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18906551
Molecular FormulaC24H22BrFN2O2S
Molecular Weight501.42 g/mol
Exact Mass500.06
IUPAC NameN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C24H22BrFN2O2S/c1-3-22(24(30)28-21-12-11-16(25)13-20(21)26)31-18-9-6-8-17(14-18)27-23(29)19-10-5-4-7-15(19)2/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyLRXLFRBZKNHWNK-UHFFFAOYSA-N
XLogP6.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 56.66
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-fluorobenzamide
CID 18903959
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-(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
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906576
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906587
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900400
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 18906551) is N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is LRXLFRBZKNHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O2S/c1-3-22(24(30)28-21-12-11-16(25)13-20(21)26)31-18-9-6-8-17(14-18)27-23(29)19-10-5-4-7-15(19)2/h4-14,22H,3H2,1-2H3,(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-methylbenzamide?
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 501.42 g/mol, XLogP of 6.66, 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-methylbenzamide is sourced from PubChem (CID 18906551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).