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

C24H23FN2O2S — CID 18906879

IUPACN-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O2S/c1-3-22(24(29)26-19-12-10-18(25)11-13-19)30-21-9-5-8-20(15-21)27-23(28)17-7-4-6-16(2)14-17/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyIAHMKPFDKFQZGZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.90
Rot. Bonds7

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

N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906879) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906879
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC NameN-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O2S/c1-3-22(24(29)26-19-12-10-18(25)11-13-19)30-21-9-5-8-20(15-21)27-23(28)17-7-4-6-16(2)14-17/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyIAHMKPFDKFQZGZ-UHFFFAOYSA-N
XLogP5.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906896
4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18913102
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18904303
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18913104
N-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22775346

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 18906879) is N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is IAHMKPFDKFQZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-3-22(24(29)26-19-12-10-18(25)11-13-19)30-21-9-5-8-20(15-21)27-23(28)17-7-4-6-16(2)14-17/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 5.90, 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-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).