1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

C21H26N2O6S — CID 2973401

IUPAC1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6S/c1-27-18-12-15(13-19(28-2)20(18)29-3)14-22-21(24)17-10-7-11-23(17)30(25,26)16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,7,10-11,14H2,1-3H3,(H,22,24)
InChIKeyOXHMFCGWIVZEQC-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.18
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 2973401) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID2973401
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6S/c1-27-18-12-15(13-19(28-2)20(18)29-3)14-22-21(24)17-10-7-11-23(17)30(25,26)16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,7,10-11,14H2,1-3H3,(H,22,24)
InChIKeyOXHMFCGWIVZEQC-UHFFFAOYSA-N
XLogP2.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 26444974
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
CID 86776230
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 2973401) is 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OXHMFCGWIVZEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-27-18-12-15(13-19(28-2)20(18)29-3)14-22-21(24)17-10-7-11-23(17)30(25,26)16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,7,10-11,14H2,1-3H3,(H,22,24).
What are the key properties of 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 2973401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).