[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C18H21NO4S — CID 90585567

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c(C)o1
InChIInChI=1S/C18H21NO4S/c1-13-11-17(14(2)23-13)18(20)19-10-6-7-15(19)12-24(21,22)16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3
InChIKeyIZYNPKNMDTUOAR-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.97
Rot. Bonds4

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 90585567) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID90585567
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c(C)o1
InChIInChI=1S/C18H21NO4S/c1-13-11-17(14(2)23-13)18(20)19-10-6-7-15(19)12-24(21,22)16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3
InChIKeyIZYNPKNMDTUOAR-UHFFFAOYSA-N
XLogP2.97
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577
[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-(3-aminopropyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 63765567
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 35523795

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 90585567) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c(C)o1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is IZYNPKNMDTUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-11-17(14(2)23-13)18(20)19-10-6-7-15(19)12-24(21,22)16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 90585567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).