1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

C20H23NO4S — CID 90584859

IUPAC1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-2-25-17-10-8-16(9-11-17)14-20(22)21-13-12-19(15-21)26(23,24)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3
InChIKeyZXRBDDXFSOIBQV-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.70
Rot. Bonds6

About 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 90584859) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID90584859
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-2-25-17-10-8-16(9-11-17)14-20(22)21-13-12-19(15-21)26(23,24)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3
InChIKeyZXRBDDXFSOIBQV-UHFFFAOYSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-(3,5-dimethyl-4-phenylpiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 110602258
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119634878
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110743420
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 90584859) is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is ZXRBDDXFSOIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-2-25-17-10-8-16(9-11-17)14-20(22)21-13-12-19(15-21)26(23,24)18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 373.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 90584859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).