[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C20H23NO3S — CID 90585577

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H23NO3S/c1-15-10-11-16(2)19(13-15)20(22)21-12-6-7-17(21)14-25(23,24)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3
InChIKeyHIWPDHQBXNKEIV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.38
Rot. Bonds4

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 90585577) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID90585577
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H23NO3S/c1-15-10-11-16(2)19(13-15)20(22)21-12-6-7-17(21)14-25(23,24)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3
InChIKeyHIWPDHQBXNKEIV-UHFFFAOYSA-N
XLogP3.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 90585567
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 90585577) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is HIWPDHQBXNKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-10-11-16(2)19(13-15)20(22)21-12-6-7-17(21)14-25(23,24)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 357.48 g/mol, XLogP of 3.38, 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]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 90585577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).