N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide

C12H16N2O6S2 — CID 110871310

IUPACN-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide
SMILESCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H16N2O6S2/c1-21(15,16)14-5-4-9(7-14)13-22(17,18)10-2-3-11-12(6-10)20-8-19-11/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyQSQUAPSTCZIHMW-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.27
Rot. Bonds4

About N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide

N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 110871310) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide
PubChem CID110871310
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC NameN-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide
SMILESCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H16N2O6S2/c1-21(15,16)14-5-4-9(7-14)13-22(17,18)10-2-3-11-12(6-10)20-8-19-11/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyQSQUAPSTCZIHMW-UHFFFAOYSA-N
XLogP-0.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(1-methylsulfonylpyrrolidin-3-yl)benzenesulfonamide
CID 110871302
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243785
N-piperidin-4-yl-1,3-benzodioxole-5-sulfonamide
CID 28811020
N-(1-methylsulfonylpiperidin-3-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 47958232
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120585680
3,4-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide
CID 55572265
N-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243774
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide (CID 110871310) is N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide is CS(=O)(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is QSQUAPSTCZIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-21(15,16)14-5-4-9(7-14)13-22(17,18)10-2-3-11-12(6-10)20-8-19-11/h2-3,6,9,13H,4-5,7-8H2,1H3.
What are the key properties of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide?
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 348.40 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110871310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).