(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone

C19H25NO3S — CID 121022759

IUPAC(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H25NO3S/c21-19(17-9-5-2-6-10-17)20-13-11-18(12-14-20)24(22,23)15-16-7-3-1-4-8-16/h1-5,7-8,17-18H,6,9-15H2
InChIKeyDFKCVNHYZGFXOK-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.95
Rot. Bonds4

About (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone

(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone (PubChem CID 121022759) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
PubChem CID121022759
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H25NO3S/c21-19(17-9-5-2-6-10-17)20-13-11-18(12-14-20)24(22,23)15-16-7-3-1-4-8-16/h1-5,7-8,17-18H,6,9-15H2
InChIKeyDFKCVNHYZGFXOK-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
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

cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone
CID 99873496
1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one
CID 45208663
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
[(1R)-cyclohex-3-en-1-yl]-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 97427527
[(1S)-cyclohex-3-en-1-yl]-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 97417332
(4-aminopiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 43556220
(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 119105556
N-benzyl-6-(cyclohex-3-ene-1-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465913
(4-benzylsulfonylpiperidin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 119105563
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
4-benzylsulfonyl-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 119105569

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone?
The IUPAC name of (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone (CID 121022759) is (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone.
What is the SMILES notation for (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone?
The canonical SMILES for (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone is O=C(C1CC=CCC1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone?
The InChIKey is DFKCVNHYZGFXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c21-19(17-9-5-2-6-10-17)20-13-11-18(12-14-20)24(22,23)15-16-7-3-1-4-8-16/h1-5,7-8,17-18H,6,9-15H2.
What are the key properties of (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone?
(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone has a molecular weight of 347.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone is sourced from PubChem (CID 121022759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).