N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride

C12H18Cl2N2O4S — CID 119972671

IUPACN-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1cc2c(cc1Cl)OCCO2.Cl
InChIInChI=1S/C12H17ClN2O4S.ClH/c1-8(14)2-3-15-20(16,17)12-7-11-10(6-9(12)13)18-4-5-19-11;/h6-8,15H,2-5,14H2,1H3;1H
InChIKeyBOEBAYYVBNHQTL-UHFFFAOYSA-N
MW357.26 g/mol
LogP1.55
Rot. Bonds5

About N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride

N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride (PubChem CID 119972671) has the molecular formula C12H18Cl2N2O4S and a molecular weight of 357.26 g/mol. Its IUPAC name is N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
PubChem CID119972671
Molecular FormulaC12H18Cl2N2O4S
Molecular Weight357.26 g/mol
Exact Mass356.04
IUPAC NameN-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1cc2c(cc1Cl)OCCO2.Cl
InChIInChI=1S/C12H17ClN2O4S.ClH/c1-8(14)2-3-15-20(16,17)12-7-11-10(6-9(12)13)18-4-5-19-11;/h6-8,15H,2-5,14H2,1H3;1H
InChIKeyBOEBAYYVBNHQTL-UHFFFAOYSA-N
XLogP1.55
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-phenylethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 119976246
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
N-(1-amino-2,4-dimethylpentan-2-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119985285
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63251758
N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 120708578
N-(2-amino-1-cyclopentylethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 120585133
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
5-amino-2-chloro-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324554
6-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 95850086
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282
6-chloro-N-(1-pyridin-2-ylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 46972338

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride (CID 119972671) is N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride is CC(N)CCNS(=O)(=O)c1cc2c(cc1Cl)OCCO2.Cl.
What is the InChIKey of N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
The InChIKey is BOEBAYYVBNHQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S.ClH/c1-8(14)2-3-15-20(16,17)12-7-11-10(6-9(12)13)18-4-5-19-11;/h6-8,15H,2-5,14H2,1H3;1H.
What are the key properties of N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride?
N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride has a molecular weight of 357.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119972671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).