N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride

C18H21ClN2O5S — CID 119618647

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)Nc2cc3c(cc2N)OCO3)cc1OC.Cl
InChIInChI=1S/C18H20N2O5S.ClH/c1-22-14-4-3-11(7-15(14)23-2)26-6-5-18(21)20-13-9-17-16(8-12(13)19)24-10-25-17;/h3-4,7-9H,5-6,10,19H2,1-2H3,(H,20,21);1H
InChIKeyCJGQPOUXNXDPDL-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.56
Rot. Bonds7

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 119618647) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
PubChem CID119618647
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)Nc2cc3c(cc2N)OCO3)cc1OC.Cl
InChIInChI=1S/C18H20N2O5S.ClH/c1-22-14-4-3-11(7-15(14)23-2)26-6-5-18(21)20-13-9-17-16(8-12(13)19)24-10-25-17;/h3-4,7-9H,5-6,10,19H2,1-2H3,(H,20,21);1H
InChIKeyCJGQPOUXNXDPDL-UHFFFAOYSA-N
XLogP3.56
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119419882
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 119618793
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
CID 119618391
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride (CID 119618647) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride is COc1ccc(SCCC(=O)Nc2cc3c(cc2N)OCO3)cc1OC.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is CJGQPOUXNXDPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S.ClH/c1-22-14-4-3-11(7-15(14)23-2)26-6-5-18(21)20-13-9-17-16(8-12(13)19)24-10-25-17;/h3-4,7-9H,5-6,10,19H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 412.90 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 119618647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).