N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

C19H22N2O7S — CID 1091447

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H22N2O7S/c1-25-15-7-5-14(9-17(15)26-2)21(29(3,23)24)11-19(22)20-10-13-4-6-16-18(8-13)28-12-27-16/h4-9H,10-12H2,1-3H3,(H,20,22)
InChIKeyLSRYJLQANUZZEB-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.51
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 1091447) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID1091447
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H22N2O7S/c1-25-15-7-5-14(9-17(15)26-2)21(29(3,23)24)11-19(22)20-10-13-4-6-16-18(8-13)28-12-27-16/h4-9H,10-12H2,1-3H3,(H,20,22)
InChIKeyLSRYJLQANUZZEB-UHFFFAOYSA-N
XLogP1.51
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 2231913
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)ethanediamide
CID 2265965
N-{4-[(1,3-benzodioxol-5-ylmethyl)sulfamoyl]phenyl}acetamide
CID 733023
US12194050, Example 9
CID 17253726
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
CID 2225580
2-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 645309
N-Benzo[1,3]dioxol-5-yl-2-(methanesulfonyl-phenyl-amino)-acetamide
CID 645332
1-Phenylmethanesulfonyl-piperidine-3-carboxylic acid benzo[1,3]dioxol-5-ylamide
CID 647752
2-(Benzo[1,3]dioxol-5-ylcarbamoylmethanesulfinyl)-N-cyclopentylcarbamoylmethyl-N-m-tolyl-acetamide
CID 648192

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 1091447) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is LSRYJLQANUZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-25-15-7-5-14(9-17(15)26-2)21(29(3,23)24)11-19(22)20-10-13-4-6-16-18(8-13)28-12-27-16/h4-9H,10-12H2,1-3H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 422.46 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 1091447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).