2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

C22H20N2O6S — CID 1000949

IUPAC2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCOc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H20N2O6S/c1-28-18-7-5-6-17(13-18)24(31(26,27)19-8-3-2-4-9-19)14-22(25)23-16-10-11-20-21(12-16)30-15-29-20/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyHYESQXXRRPVSRI-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.26
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 1000949) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID1000949
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCOc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H20N2O6S/c1-28-18-7-5-6-17(13-18)24(31(26,27)19-8-3-2-4-9-19)14-22(25)23-16-10-11-20-21(12-16)30-15-29-20/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyHYESQXXRRPVSRI-UHFFFAOYSA-N
XLogP3.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
1-(1,3-Benzodioxol-5-yl)-3-[4-(ethylsulfamoyl)phenyl]urea
CID 2206548
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide
CID 4784017
2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 5078319
1-(1,3-Benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 17298730
N-(2H-1,3-Benzodioxol-5-YL)-2-[N-(4-ethoxyphenyl)benzenesulfonamido]acetamide
CID 2279484
1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
CID 3164173
N-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26908240
N-(1,3-benzodioxol-5-yl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372349
N-(3,4-dimethoxyphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372869
N-Benzo[1,3]dioxol-5-yl-2-(methanesulfonyl-phenyl-amino)-acetamide
CID 645332

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide (CID 1000949) is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide is COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is HYESQXXRRPVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-28-18-7-5-6-17(13-18)24(31(26,27)19-8-3-2-4-9-19)14-22(25)23-16-10-11-20-21(12-16)30-15-29-20/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 1000949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).