6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride

C13H21ClN2O4S — CID 120876034

IUPAC6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc2c(cc1C)OCO2.Cl
InChIInChI=1S/C13H20N2O4S.ClH/c1-3-4-14-5-6-15-20(16,17)13-8-12-11(7-10(13)2)18-9-19-12;/h7-8,14-15H,3-6,9H2,1-2H3;1H
InChIKeyCIDORQVKZCGNMR-UHFFFAOYSA-N
MW336.84 g/mol
LogP1.42
Rot. Bonds7

About 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride

6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride (PubChem CID 120876034) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride
PubChem CID120876034
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Name6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc2c(cc1C)OCO2.Cl
InChIInChI=1S/C13H20N2O4S.ClH/c1-3-4-14-5-6-15-20(16,17)13-8-12-11(7-10(13)2)18-9-19-12;/h7-8,14-15H,3-6,9H2,1-2H3;1H
InChIKeyCIDORQVKZCGNMR-UHFFFAOYSA-N
XLogP1.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
N-[(1-aminocyclohexyl)methyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 120874313
ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716016
methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716326
2,5-dimethyl-3-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716036
6-methyl-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120874714
2-chloro-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715884
5-bromo-2-methyl-N-[2-(propylamino)ethyl]thiophene-3-sulfonamide;hydrochloride
CID 120716056
2-ethyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716001
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
6-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120874460

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride?
The IUPAC name of 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride (CID 120876034) is 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride.
What is the SMILES notation for 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride?
The canonical SMILES for 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1cc2c(cc1C)OCO2.Cl.
What is the InChIKey of 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride?
The InChIKey is CIDORQVKZCGNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S.ClH/c1-3-4-14-5-6-15-20(16,17)13-8-12-11(7-10(13)2)18-9-19-12;/h7-8,14-15H,3-6,9H2,1-2H3;1H.
What are the key properties of 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride?
6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-(propylamino)ethyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride is sourced from PubChem (CID 120876034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).