1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide

C22H27N3O4S — CID 46588184

IUPAC1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-24(4-2)22(27)17-12-14-18(15-13-17)23-21(26)20-11-8-16-25(20)30(28,29)19-9-6-5-7-10-19/h5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3,(H,23,26)
InChIKeyKPXVXVSZWOSVCH-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.96
Rot. Bonds7

About 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 46588184) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID46588184
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-24(4-2)22(27)17-12-14-18(15-13-17)23-21(26)20-11-8-16-25(20)30(28,29)19-9-6-5-7-10-19/h5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3,(H,23,26)
InChIKeyKPXVXVSZWOSVCH-UHFFFAOYSA-N
XLogP2.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 43059754
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
1-(benzenesulfonyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 43059447
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(benzenesulfonyl)-N-(4-cyanophenyl)piperidine-2-carboxamide
CID 18077712
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
1-(benzenesulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-2-carboxamide
CID 112803511

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide (CID 46588184) is 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KPXVXVSZWOSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-24(4-2)22(27)17-12-14-18(15-13-17)23-21(26)20-11-8-16-25(20)30(28,29)19-9-6-5-7-10-19/h5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3,(H,23,26).
What are the key properties of 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46588184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).