1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C20H23NO4S — CID 90585600

IUPAC1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-25-18-11-9-16(10-12-18)14-20(22)21-13-5-6-17(21)15-26(23,24)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3
InChIKeyXHQBRNGPTQJOOV-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 90585600) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID90585600
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-25-18-11-9-16(10-12-18)14-20(22)21-13-5-6-17(21)15-26(23,24)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3
InChIKeyXHQBRNGPTQJOOV-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

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90585691
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 90587522
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 34949610
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 90585805
1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95053492

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 90585600) is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is XHQBRNGPTQJOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-25-18-11-9-16(10-12-18)14-20(22)21-13-5-6-17(21)15-26(23,24)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3.
What are the key properties of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)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-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 90585600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).