3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide

C18H20N2O4S — CID 90585047

IUPAC3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-15-9-7-14(8-10-15)19-18(21)20-12-11-17(13-20)25(22,23)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,19,21)
InChIKeyVWKHHSLQDWBKEB-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.78
Rot. Bonds4

About 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide

3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 90585047) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID90585047
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-15-9-7-14(8-10-15)19-18(21)20-12-11-17(13-20)25(22,23)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,19,21)
InChIKeyVWKHHSLQDWBKEB-UHFFFAOYSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90589407
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591984
4-(benzenesulfonyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90589401
(3R)-3-(benzenesulfonyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 129373851
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
3-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90587847
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805623
3-ethyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 47177019
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide (CID 90585047) is 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is VWKHHSLQDWBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-15-9-7-14(8-10-15)19-18(21)20-12-11-17(13-20)25(22,23)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,19,21).
What are the key properties of 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 90585047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).