N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide

C19H20BrFN2O2S — CID 22781041

IUPACN-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-3-4-18(24)22-14-6-8-15(9-7-14)26-12(2)19(25)23-17-10-5-13(20)11-16(17)21/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZKIBIHUELLXQFN-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.45
Rot. Bonds7

About N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide

N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide (PubChem CID 22781041) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
PubChem CID22781041
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC NameN-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-3-4-18(24)22-14-6-8-15(9-7-14)26-12(2)19(25)23-17-10-5-13(20)11-16(17)21/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZKIBIHUELLXQFN-UHFFFAOYSA-N
XLogP5.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-fluorophenyl)-4-(butanoylamino)benzamide
CID 1214398
N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 19629770
2-(4-acetamidophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 51235630
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784
4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
CID 19629813
2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-fluorophenyl)propanamide
CID 51235628
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
N-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 19629898
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 23095264
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide?
The IUPAC name of N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide (CID 22781041) is N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide is CCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide?
The InChIKey is ZKIBIHUELLXQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c1-3-4-18(24)22-14-6-8-15(9-7-14)26-12(2)19(25)23-17-10-5-13(20)11-16(17)21/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide?
N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide has a molecular weight of 439.35 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide is sourced from PubChem (CID 22781041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).