6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide

C17H20N3O4S+ — CID 9116376

IUPAC6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH+]c1
InChIInChI=1S/C17H19N3O4S/c18-25(21,22)13-4-6-17(19-11-13)20-7-1-2-14(20)12-3-5-15-16(10-12)24-9-8-23-15/h3-6,10-11,14H,1-2,7-9H2,(H2,18,21,22)/p+1/t14-/m1/s1
InChIKeyWPFQYGDMXNGZJF-CQSZACIVSA-O
MW362.43 g/mol
LogP1.26
Rot. Bonds3

About 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide

6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide (PubChem CID 9116376) has the molecular formula C17H20N3O4S+ and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide
PubChem CID9116376
Molecular FormulaC17H20N3O4S+
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH+]c1
InChIInChI=1S/C17H19N3O4S/c18-25(21,22)13-4-6-17(19-11-13)20-7-1-2-14(20)12-3-5-15-16(10-12)24-9-8-23-15/h3-6,10-11,14H,1-2,7-9H2,(H2,18,21,22)/p+1/t14-/m1/s1
InChIKeyWPFQYGDMXNGZJF-CQSZACIVSA-O
XLogP1.26
TPSA96.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-sulfonamide
CID 99804615
4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55439470
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40985153
1-[[6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 26441291
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-pentan-3-ylpyridine-3-sulfonamide
CID 55816702

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide?
The IUPAC name of 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide (CID 9116376) is 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide?
The canonical SMILES for 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide is NS(=O)(=O)c1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH+]c1.
What is the InChIKey of 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide?
The InChIKey is WPFQYGDMXNGZJF-CQSZACIVSA-O. The full InChI is InChI=1S/C17H19N3O4S/c18-25(21,22)13-4-6-17(19-11-13)20-7-1-2-14(20)12-3-5-15-16(10-12)24-9-8-23-15/h3-6,10-11,14H,1-2,7-9H2,(H2,18,21,22)/p+1/t14-/m1/s1.
What are the key properties of 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide?
6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide has a molecular weight of 362.43 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9116376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).