[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone

C20H21NO5S — CID 110601796

IUPAC[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C20H21NO5S/c1-13-5-6-15(10-14(13)2)20(22)17-4-3-9-21(17)27(23,24)16-7-8-18-19(11-16)26-12-25-18/h5-8,10-11,17H,3-4,9,12H2,1-2H3
InChIKeyNBYVFEZRSUOHLT-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.07
Rot. Bonds4

About [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone

[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 110601796) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
PubChem CID110601796
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C20H21NO5S/c1-13-5-6-15(10-14(13)2)20(22)17-4-3-9-21(17)27(23,24)16-7-8-18-19(11-16)26-12-25-18/h5-8,10-11,17H,3-4,9,12H2,1-2H3
InChIKeyNBYVFEZRSUOHLT-UHFFFAOYSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
CID 110871991
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(4-methylphenyl)-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110395032
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071457
(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 120660352

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone (CID 110601796) is [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is NBYVFEZRSUOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-5-6-15(10-14(13)2)20(22)17-4-3-9-21(17)27(23,24)16-7-8-18-19(11-16)26-12-25-18/h5-8,10-11,17H,3-4,9,12H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone?
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 387.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 110601796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).