3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide

C19H20N2O5S — CID 110423947

IUPAC3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-2-5-16(6-3-13)27(23,24)20-19(22)21-9-8-15(11-21)14-4-7-17-18(10-14)26-12-25-17/h2-7,10,15H,8-9,11-12H2,1H3,(H,20,22)
InChIKeyOHBDLGZCZQXGTB-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.61
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide (PubChem CID 110423947) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
PubChem CID110423947
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-2-5-16(6-3-13)27(23,24)20-19(22)21-9-8-15(11-21)14-4-7-17-18(10-14)26-12-25-17/h2-7,10,15H,8-9,11-12H2,1H3,(H,20,22)
InChIKeyOHBDLGZCZQXGTB-UHFFFAOYSA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 100719254
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 110612243

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide (CID 110423947) is 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide?
The InChIKey is OHBDLGZCZQXGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-2-5-16(6-3-13)27(23,24)20-19(22)21-9-8-15(11-21)14-4-7-17-18(10-14)26-12-25-17/h2-7,10,15H,8-9,11-12H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 110423947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).