1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

C20H20FNO3S — CID 155550678

IUPAC1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CC[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H20FNO3S/c1-14-7-10-17(11-8-14)26(24,25)22-13-16(15(2)23)9-12-20(22)18-5-3-4-6-19(18)21/h3-11,20H,12-13H2,1-2H3/t20-/m0/s1
InChIKeyCKJZDWPDRADIPJ-FQEVSTJZSA-N
MW373.45 g/mol
LogP3.79
Rot. Bonds4

About 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 155550678) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID155550678
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CC[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H20FNO3S/c1-14-7-10-17(11-8-14)26(24,25)22-13-16(15(2)23)9-12-20(22)18-5-3-4-6-19(18)21/h3-11,20H,12-13H2,1-2H3/t20-/m0/s1
InChIKeyCKJZDWPDRADIPJ-FQEVSTJZSA-N
XLogP3.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 155550678) is 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is CC(=O)C1=CC[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is CKJZDWPDRADIPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-14-7-10-17(11-8-14)26(24,25)22-13-16(15(2)23)9-12-20(22)18-5-3-4-6-19(18)21/h3-11,20H,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 373.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 155550678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).