N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride

C13H17ClN2O4S — CID 120721486

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O4S.ClH/c16-20(17,15-8-10-3-5-14-6-4-10)11-1-2-12-13(7-11)19-9-18-12;/h1-3,7,14-15H,4-6,8-9H2;1H
InChIKeyJQCLBFANRGXZGO-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.04
Rot. Bonds4

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride (PubChem CID 120721486) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
PubChem CID120721486
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O4S.ClH/c16-20(17,15-8-10-3-5-14-6-4-10)11-1-2-12-13(7-11)19-9-18-12;/h1-3,7,14-15H,4-6,8-9H2;1H
InChIKeyJQCLBFANRGXZGO-UHFFFAOYSA-N
XLogP1.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 114694104
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
4-methoxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721590
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
N-[(4-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120720227
4-fluoro-3-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721783
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride (CID 120721486) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride?
The InChIKey is JQCLBFANRGXZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S.ClH/c16-20(17,15-8-10-3-5-14-6-4-10)11-1-2-12-13(7-11)19-9-18-12;/h1-3,7,14-15H,4-6,8-9H2;1H.
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride has a molecular weight of 332.81 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride is sourced from PubChem (CID 120721486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).