N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride

C18H19ClN2O3S2 — CID 119618244

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)c1ccc(C3SCCCS3)cc1)OCO2
InChIInChI=1S/C18H18N2O3S2.ClH/c19-13-8-15-16(23-10-22-15)9-14(13)20-17(21)11-2-4-12(5-3-11)18-24-6-1-7-25-18;/h2-5,8-9,18H,1,6-7,10,19H2,(H,20,21);1H
InChIKeyJDJGLNVBVIUMIX-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.54
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride (PubChem CID 119618244) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
PubChem CID119618244
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)c1ccc(C3SCCCS3)cc1)OCO2
InChIInChI=1S/C18H18N2O3S2.ClH/c19-13-8-15-16(23-10-22-15)9-14(13)20-17(21)11-2-4-12(5-3-11)18-24-6-1-7-25-18;/h2-5,8-9,18H,1,6-7,10,19H2,(H,20,21);1H
InChIKeyJDJGLNVBVIUMIX-UHFFFAOYSA-N
XLogP4.54
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide
CID 79685249
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-3-carboxamide;dihydrochloride
CID 75415042
N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119618458
N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide
CID 119618127
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279
N-(6-amino-1,3-benzodioxol-5-yl)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898
4-(1,3-dithian-2-yl)-N-[2-(methoxymethyl)phenyl]benzamide
CID 86990667
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188
N-(6-amino-1,3-benzodioxol-5-yl)adamantane-2-carboxamide;hydrochloride
CID 119618672

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride (CID 119618244) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride is Cl.Nc1cc2c(cc1NC(=O)c1ccc(C3SCCCS3)cc1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
The InChIKey is JDJGLNVBVIUMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2.ClH/c19-13-8-15-16(23-10-22-15)9-14(13)20-17(21)11-2-4-12(5-3-11)18-24-6-1-7-25-18;/h2-5,8-9,18H,1,6-7,10,19H2,(H,20,21);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 119618244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).