2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

C23H22N2O6S — CID 2279484

IUPAC2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-29-19-11-9-18(10-12-19)25(32(27,28)20-6-4-3-5-7-20)15-23(26)24-17-8-13-21-22(14-17)31-16-30-21/h3-14H,2,15-16H2,1H3,(H,24,26)
InChIKeyYHFXEFVLTKVIHI-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.65
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 2279484) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID2279484
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-29-19-11-9-18(10-12-19)25(32(27,28)20-6-4-3-5-7-20)15-23(26)24-17-8-13-21-22(14-17)31-16-30-21/h3-14H,2,15-16H2,1H3,(H,24,26)
InChIKeyYHFXEFVLTKVIHI-UHFFFAOYSA-N
XLogP3.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide (CID 2279484) is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is YHFXEFVLTKVIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-29-19-11-9-18(10-12-19)25(32(27,28)20-6-4-3-5-7-20)15-23(26)24-17-8-13-21-22(14-17)31-16-30-21/h3-14H,2,15-16H2,1H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 454.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 2279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).