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

C23H27FN2O2S — CID 18907743

IUPACN-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S/c1-2-21(23(28)25-18-13-11-17(24)12-14-18)29-20-10-6-9-19(15-20)26-22(27)16-7-4-3-5-8-16/h6,9-16,21H,2-5,7-8H2,1H3,(H,25,28)(H,26,27)
InChIKeyAVXQPWFBXJBYOT-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.85
Rot. Bonds7

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

N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18907743) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18907743
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC NameN-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H27FN2O2S/c1-2-21(23(28)25-18-13-11-17(24)12-14-18)29-20-10-6-9-19(15-20)26-22(27)16-7-4-3-5-8-16/h6,9-16,21H,2-5,7-8H2,1H3,(H,25,28)(H,26,27)
InChIKeyAVXQPWFBXJBYOT-UHFFFAOYSA-N
XLogP5.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754
N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907732
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907742
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901408
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
N-[3-[1-(4-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901404
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907748
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899101
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18913102
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 18907743) is N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is AVXQPWFBXJBYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-2-21(23(28)25-18-13-11-17(24)12-14-18)29-20-10-6-9-19(15-20)26-22(27)16-7-4-3-5-8-16/h6,9-16,21H,2-5,7-8H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 414.55 g/mol, XLogP of 5.85, 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]cyclohexanecarboxamide is sourced from PubChem (CID 18907743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).