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

C18H23NO3S — CID 90585699

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO3S/c20-18(15-8-3-1-4-9-15)19-13-7-10-16(19)14-23(21,22)17-11-5-2-6-12-17/h1-3,5-6,11-12,15-16H,4,7-10,13-14H2
InChIKeyVZAYIZKSDFNBHB-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.81
Rot. Bonds4

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone (PubChem CID 90585699) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
PubChem CID90585699
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO3S/c20-18(15-8-3-1-4-9-15)19-13-7-10-16(19)14-23(21,22)17-11-5-2-6-12-17/h1-3,5-6,11-12,15-16H,4,7-10,13-14H2
InChIKeyVZAYIZKSDFNBHB-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.81
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

2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetic acid
CID 54899519
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
2-(benzenesulfonylmethyl)-N-(2-chlorophenyl)pyrrolidine-1-carboxamide
CID 90585795
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone (CID 90585699) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone is O=C(C1CC=CCC1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
The InChIKey is VZAYIZKSDFNBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-18(15-8-3-1-4-9-15)19-13-7-10-16(19)14-23(21,22)17-11-5-2-6-12-17/h1-3,5-6,11-12,15-16H,4,7-10,13-14H2.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone has a molecular weight of 333.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone is sourced from PubChem (CID 90585699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).