2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide

C20H24N2O5S — CID 90585805

IUPAC2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C20H24N2O5S/c1-26-18-12-6-11-17(19(18)27-2)21-20(23)22-13-7-8-15(22)14-28(24,25)16-9-4-3-5-10-16/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,21,23)
InChIKeyAEOVINNYYLLDDB-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.17
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide

2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 90585805) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID90585805
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C20H24N2O5S/c1-26-18-12-6-11-17(19(18)27-2)21-20(23)22-13-7-8-15(22)14-28(24,25)16-9-4-3-5-10-16/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,21,23)
InChIKeyAEOVINNYYLLDDB-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonylmethyl)-N-(2-chlorophenyl)pyrrolidine-1-carboxamide
CID 90585795
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
N-(2-methoxyphenyl)-2-(2-oxopropyl)pyrrolidine-1-carboxamide
CID 79547105
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805912
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
(2S)-N-[4-(2-methoxyphenoxy)phenyl]-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97334553
(2R)-N-[4-(2-methoxyphenoxy)phenyl]-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97334552
N-(2-ethoxyphenyl)-2-ethylpiperidine-1-carboxamide
CID 6468578
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide (CID 90585805) is 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide is COc1cccc(NC(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1OC.
What is the InChIKey of 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is AEOVINNYYLLDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-26-18-12-6-11-17(19(18)27-2)21-20(23)22-13-7-8-15(22)14-28(24,25)16-9-4-3-5-10-16/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,21,23).
What are the key properties of 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide?
2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 90585805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).