1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium

C19H28N2O5S — CID 134122672

IUPAC1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium
SMILESCC1CC[N+]([O-])(CCC2CCCN2S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H28N2O5S/c1-15-6-10-21(22,11-7-15)12-8-16-3-2-9-20(16)27(23,24)17-4-5-18-19(13-17)26-14-25-18/h4-5,13,15-16H,2-3,6-12,14H2,1H3
InChIKeyYFGOGINLDHGOPH-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium

1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium (PubChem CID 134122672) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium.

Molecular Properties

Compound Name1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium
PubChem CID134122672
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium
SMILESCC1CC[N+]([O-])(CCC2CCCN2S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H28N2O5S/c1-15-6-10-21(22,11-7-15)12-8-16-3-2-9-20(16)27(23,24)17-4-5-18-19(13-17)26-14-25-18/h4-5,13,15-16H,2-3,6-12,14H2,1H3
InChIKeyYFGOGINLDHGOPH-UHFFFAOYSA-N
XLogP2.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
CID 110871991
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine
CID 110601884
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 7286122
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 7234238
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium?
The IUPAC name of 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium (CID 134122672) is 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium.
What is the SMILES notation for 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium?
The canonical SMILES for 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium is CC1CC[N+]([O-])(CCC2CCCN2S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium?
The InChIKey is YFGOGINLDHGOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15-6-10-21(22,11-7-15)12-8-16-3-2-9-20(16)27(23,24)17-4-5-18-19(13-17)26-14-25-18/h4-5,13,15-16H,2-3,6-12,14H2,1H3.
What are the key properties of 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium?
1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium has a molecular weight of 396.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium is sourced from PubChem (CID 134122672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).