N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride

C14H21ClN2O4S — CID 119977201

IUPACN-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCC1CCNC1)c1cccc2c1OCCO2
InChIInChI=1S/C14H20N2O4S.ClH/c17-21(18,16-7-5-11-4-6-15-10-11)13-3-1-2-12-14(13)20-9-8-19-12;/h1-3,11,15-16H,4-10H2;1H
InChIKeyCLGHEFZTYXOEAV-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.16
Rot. Bonds5

About N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride

N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride (PubChem CID 119977201) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
PubChem CID119977201
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC NameN-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCC1CCNC1)c1cccc2c1OCCO2
InChIInChI=1S/C14H20N2O4S.ClH/c17-21(18,16-7-5-11-4-6-15-10-11)13-3-1-2-12-14(13)20-9-8-19-12;/h1-3,11,15-16H,4-10H2;1H
InChIKeyCLGHEFZTYXOEAV-UHFFFAOYSA-N
XLogP1.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119977382
3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976906
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977027
2-bromo-3-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979225
3-methyl-N-(2-pyrrolidin-3-ylethyl)quinoline-8-sulfonamide;hydrochloride
CID 119977178
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 129379078
2-cyano-N-(2-pyrrolidin-3-ylethyl)pyridine-3-sulfonamide
CID 106598475
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
2-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977191
3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977092

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride?
The IUPAC name of N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride (CID 119977201) is N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride.
What is the SMILES notation for N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride?
The canonical SMILES for N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCC1CCNC1)c1cccc2c1OCCO2.
What is the InChIKey of N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride?
The InChIKey is CLGHEFZTYXOEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c17-21(18,16-7-5-11-4-6-15-10-11)13-3-1-2-12-14(13)20-9-8-19-12;/h1-3,11,15-16H,4-10H2;1H.
What are the key properties of N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride?
N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride is sourced from PubChem (CID 119977201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).