[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone

C18H22FNO3S — CID 99882951

IUPAC[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FNO3S/c19-15-8-10-16(11-9-15)24(22,23)17-7-4-12-20(13-17)18(21)14-5-2-1-3-6-14/h1-2,8-11,14,17H,3-7,12-13H2/t14-,17+/m1/s1
InChIKeyOJWTZSZIDHNDPY-PBHICJAKSA-N
MW351.44 g/mol
LogP2.95
Rot. Bonds3

About [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone (PubChem CID 99882951) has the molecular formula C18H22FNO3S and a molecular weight of 351.44 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
PubChem CID99882951
Molecular FormulaC18H22FNO3S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FNO3S/c19-15-8-10-16(11-9-15)24(22,23)17-7-4-12-20(13-17)18(21)14-5-2-1-3-6-14/h1-2,8-11,14,17H,3-7,12-13H2/t14-,17+/m1/s1
InChIKeyOJWTZSZIDHNDPY-PBHICJAKSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-cyclohex-3-en-1-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 97417335
[(3R)-3-aminopiperidin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 102983809
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
[(1S)-cyclohex-3-en-1-yl]-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 97417332
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone
CID 134374160
cyclohex-3-en-1-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62370931
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
(3,4-dihydroxypiperidin-1-yl)-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 134374430
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593100

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone (CID 99882951) is [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The InChIKey is OJWTZSZIDHNDPY-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22FNO3S/c19-15-8-10-16(11-9-15)24(22,23)17-7-4-12-20(13-17)18(21)14-5-2-1-3-6-14/h1-2,8-11,14,17H,3-7,12-13H2/t14-,17+/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone has a molecular weight of 351.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone is sourced from PubChem (CID 99882951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).