[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate

C23H19NO7S — CID 55499402

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C23H19NO7S/c1-15-4-2-6-18(10-15)24-32(27,28)19-7-3-5-17(11-19)23(26)29-13-20(25)16-8-9-21-22(12-16)31-14-30-21/h2-12,24H,13-14H2,1H3
InChIKeyCSSLBANQVAFFDV-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.56
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 55499402) has the molecular formula C23H19NO7S and a molecular weight of 453.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID55499402
Molecular FormulaC23H19NO7S
Molecular Weight453.47 g/mol
Exact Mass453.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C23H19NO7S/c1-15-4-2-6-18(10-15)24-32(27,28)19-7-3-5-17(11-19)23(26)29-13-20(25)16-8-9-21-22(12-16)31-14-30-21/h2-12,24H,13-14H2,1H3
InChIKeyCSSLBANQVAFFDV-UHFFFAOYSA-N
XLogP3.56
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499851
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 25041610
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706788
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 31138226
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 55499402) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is CSSLBANQVAFFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7S/c1-15-4-2-6-18(10-15)24-32(27,28)19-7-3-5-17(11-19)23(26)29-13-20(25)16-8-9-21-22(12-16)31-14-30-21/h2-12,24H,13-14H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 453.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55499402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).