2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide

C20H24N2O5S — CID 19260268

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide
SMILESCc1ccccc1N(CC(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O5S/c1-14(2)21-20(23)13-22(17-7-5-4-6-15(17)3)28(24,25)16-8-9-18-19(12-16)27-11-10-26-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23)
InChIKeyBDJREKVNUJHUMV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.49
Rot. Bonds6

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide (PubChem CID 19260268) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide
PubChem CID19260268
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide
SMILESCc1ccccc1N(CC(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O5S/c1-14(2)21-20(23)13-22(17-7-5-4-6-15(17)3)28(24,25)16-8-9-18-19(12-16)27-11-10-26-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23)
InChIKeyBDJREKVNUJHUMV-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-(2-methoxyethyl)acetamide
CID 19260303
ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 19260279
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-propan-2-ylacetamide
CID 19260282
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133164984
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 18143536
N-(2,4-dimethylpentan-3-yl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2283020
N-[(2R)-3-methylbutan-2-yl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125074087
N-[(2S)-3-methylbutan-2-yl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100562663
N-[(2R)-butan-2-yl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 7441929
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide (CID 19260268) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide is Cc1ccccc1N(CC(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide?
The InChIKey is BDJREKVNUJHUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(2)21-20(23)13-22(17-7-5-4-6-15(17)3)28(24,25)16-8-9-18-19(12-16)27-11-10-26-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide has a molecular weight of 404.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylanilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 19260268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).