N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C25H24BrFN2O4S — CID 18907991

IUPACN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C25H24BrFN2O4S/c1-4-22(24(30)29-19-12-11-15(26)13-18(19)27)34-17-8-5-7-16(14-17)28-25(31)23-20(32-2)9-6-10-21(23)33-3/h5-14,22H,4H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyNKXDPUXAGMNQLX-UHFFFAOYSA-N
MW547.45 g/mol
LogP6.37
Rot. Bonds9

About N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18907991) has the molecular formula C25H24BrFN2O4S and a molecular weight of 547.45 g/mol. Its IUPAC name is N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID18907991
Molecular FormulaC25H24BrFN2O4S
Molecular Weight547.45 g/mol
Exact Mass546.06
IUPAC NameN-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C25H24BrFN2O4S/c1-4-22(24(30)29-19-12-11-15(26)13-18(19)27)34-17-8-5-7-16(14-17)28-25(31)23-20(32-2)9-6-10-21(23)33-3/h5-14,22H,4H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyNKXDPUXAGMNQLX-UHFFFAOYSA-N
XLogP6.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903959
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906551
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908005
N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307472
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902519
N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908002
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
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903991
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methoxyphenyl)butanamide
CID 18901133
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18907991) is N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is NKXDPUXAGMNQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN2O4S/c1-4-22(24(30)29-19-12-11-15(26)13-18(19)27)34-17-8-5-7-16(14-17)28-25(31)23-20(32-2)9-6-10-21(23)33-3/h5-14,22H,4H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 547.45 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18907991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).