[3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone

C17H21NO3S — CID 71805599

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H21NO3S/c19-17(14-7-3-1-4-8-14)18-12-11-16(13-18)22(20,21)15-9-5-2-6-10-15/h1-3,5-6,9-10,14,16H,4,7-8,11-13H2
InChIKeyCILHBRIHWUTPAJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.42
Rot. Bonds3

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone (PubChem CID 71805599) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
PubChem CID71805599
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H21NO3S/c19-17(14-7-3-1-4-8-14)18-12-11-16(13-18)22(20,21)15-9-5-2-6-10-15/h1-3,5-6,9-10,14,16H,4,7-8,11-13H2
InChIKeyCILHBRIHWUTPAJ-UHFFFAOYSA-N
XLogP2.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone (CID 71805599) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone is O=C(C1CC=CCC1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
The InChIKey is CILHBRIHWUTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-17(14-7-3-1-4-8-14)18-12-11-16(13-18)22(20,21)15-9-5-2-6-10-15/h1-3,5-6,9-10,14,16H,4,7-8,11-13H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone has a molecular weight of 319.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone is sourced from PubChem (CID 71805599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).