1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H31N3O3S — CID 46671481

IUPAC1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-3-25(4-2)18-20-12-9-8-11-19(20)17-24-23(27)22-15-10-16-26(22)30(28,29)21-13-6-5-7-14-21/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3,(H,24,27)
InChIKeyAEHRSKWQBHQVBG-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.00
Rot. Bonds9

About 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 46671481) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID46671481
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-3-25(4-2)18-20-12-9-8-11-19(20)17-24-23(27)22-15-10-16-26(22)30(28,29)21-13-6-5-7-14-21/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3,(H,24,27)
InChIKeyAEHRSKWQBHQVBG-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46628535
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 31251791
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084851
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807693
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
(3S)-3-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9074260

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 46671481) is 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CCN(CC)Cc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AEHRSKWQBHQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-25(4-2)18-20-12-9-8-11-19(20)17-24-23(27)22-15-10-16-26(22)30(28,29)21-13-6-5-7-14-21/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3,(H,24,27).
What are the key properties of 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46671481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).