1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide

C21H26N2O4S — CID 70941063

IUPAC1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCOc1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H26N2O4S/c1-2-14-27-18-9-6-8-17(15-18)16-22-21(24)20-12-7-13-23(20)28(25,26)19-10-4-3-5-11-19/h3-6,8-11,15,20H,2,7,12-14,16H2,1H3,(H,22,24)
InChIKeyVJIRTAUBTGVEMA-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.94
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 70941063) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID70941063
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCOc1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H26N2O4S/c1-2-14-27-18-9-6-8-17(15-18)16-22-21(24)20-12-7-13-23(20)28(25,26)19-10-4-3-5-11-19/h3-6,8-11,15,20H,2,7,12-14,16H2,1H3,(H,22,24)
InChIKeyVJIRTAUBTGVEMA-UHFFFAOYSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 11532972
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
1-(benzenesulfonyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46476011
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 70941063) is 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide is CCCOc1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VJIRTAUBTGVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-14-27-18-9-6-8-17(15-18)16-22-21(24)20-12-7-13-23(20)28(25,26)19-10-4-3-5-11-19/h3-6,8-11,15,20H,2,7,12-14,16H2,1H3,(H,22,24).
What are the key properties of 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70941063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).