[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate

C24H20N2O7S — CID 4840837

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)C=Cc2ccccc2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O7S/c27-23(25-20-10-11-21-22(14-20)33-16-32-21)15-31-24(28)18-6-8-19(9-7-18)26-34(29,30)13-12-17-4-2-1-3-5-17/h1-14,26H,15-16H2,(H,25,27)
InChIKeyKYSKMCVQZBIACF-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.62
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate (PubChem CID 4840837) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
PubChem CID4840837
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)C=Cc2ccccc2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O7S/c27-23(25-20-10-11-21-22(14-20)33-16-32-21)15-31-24(28)18-6-8-19(9-7-18)26-34(29,30)13-12-17-4-2-1-3-5-17/h1-14,26H,15-16H2,(H,25,27)
InChIKeyKYSKMCVQZBIACF-UHFFFAOYSA-N
XLogP3.62
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate with MolForge

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Related Compounds

(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 6215450
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625220
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
N-(1,3-benzodioxol-5-yl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9401678
[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6218496
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6216805
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3328537
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate (CID 4840837) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)C=Cc2ccccc2)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate?
The InChIKey is KYSKMCVQZBIACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7S/c27-23(25-20-10-11-21-22(14-20)33-16-32-21)15-31-24(28)18-6-8-19(9-7-18)26-34(29,30)13-12-17-4-2-1-3-5-17/h1-14,26H,15-16H2,(H,25,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate has a molecular weight of 480.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate is sourced from PubChem (CID 4840837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).