N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide

C21H26N2O7S — CID 29375272

IUPACN-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
SMILESCCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C21H26N2O7S/c1-4-27-17-8-6-15(12-19(17)28-5-2)22-21(24)14-23(3)31(25,26)16-7-9-18-20(13-16)30-11-10-29-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24)
InChIKeyDAZMESNLHQMSNY-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.51
Rot. Bonds9

About N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide

N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide (PubChem CID 29375272) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
PubChem CID29375272
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC NameN-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
SMILESCCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C21H26N2O7S/c1-4-27-17-8-6-15(12-19(17)28-5-2)22-21(24)14-23(3)31(25,26)16-7-9-18-20(13-16)30-11-10-29-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24)
InChIKeyDAZMESNLHQMSNY-UHFFFAOYSA-N
XLogP2.51
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 24561001
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 7510070
N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42924057
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 24650732
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 1095807
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 2219300
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 41446708
N-(3,4-diethoxyphenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 4820945
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2993335
N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide
CID 46487284
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 46651069

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide (CID 29375272) is N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide is CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is DAZMESNLHQMSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-4-27-17-8-6-15(12-19(17)28-5-2)22-21(24)14-23(3)31(25,26)16-7-9-18-20(13-16)30-11-10-29-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24).
What are the key properties of N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 450.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 29375272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).