1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone

C25H22FNO3S — CID 102598073

IUPAC1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone
SMILESCC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C(c2ccccc2)=C[C@@H]1c1ccccc1F
InChIInChI=1S/C25H22FNO3S/c1-18(28)23-17-27(31(29,30)20-12-6-3-7-13-20)25(19-10-4-2-5-11-19)16-22(23)21-14-8-9-15-24(21)26/h2-16,22-23H,17H2,1H3/t22-,23-/m1/s1
InChIKeyYNCYTDWXYQXMHY-DHIUTWEWSA-N
MW435.52 g/mol
LogP4.86
Rot. Bonds5

About 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone

1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone (PubChem CID 102598073) has the molecular formula C25H22FNO3S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone
PubChem CID102598073
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Name1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone
SMILESCC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C(c2ccccc2)=C[C@@H]1c1ccccc1F
InChIInChI=1S/C25H22FNO3S/c1-18(28)23-17-27(31(29,30)20-12-6-3-7-13-20)25(19-10-4-2-5-11-19)16-22(23)21-14-8-9-15-24(21)26/h2-16,22-23H,17H2,1H3/t22-,23-/m1/s1
InChIKeyYNCYTDWXYQXMHY-DHIUTWEWSA-N
XLogP4.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
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1-[2-(benzenesulfonyl)cyclopropyl]ethanone
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(2R)-1-(benzenesulfonyl)-2-(2-fluorophenyl)pyrrolidine
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4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 166790516
(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
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2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 3703807
1-[4-[2-(2-fluorophenyl)-5,5-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 110368988
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
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3-acetyl-1-(4-chlorophenyl)sulfonyl-4-phenylpyrrolidin-2-one
CID 15994572

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone (CID 102598073) is 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone is CC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C(c2ccccc2)=C[C@@H]1c1ccccc1F.
What is the InChIKey of 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone?
The InChIKey is YNCYTDWXYQXMHY-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-18(28)23-17-27(31(29,30)20-12-6-3-7-13-20)25(19-10-4-2-5-11-19)16-22(23)21-14-8-9-15-24(21)26/h2-16,22-23H,17H2,1H3/t22-,23-/m1/s1.
What are the key properties of 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone?
1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(benzenesulfonyl)-4-(2-fluorophenyl)-6-phenyl-3,4-dihydro-2H-pyridin-3-yl]ethanone is sourced from PubChem (CID 102598073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).