[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate

C22H22N2O6S — CID 31138226

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccco3)c2)c1
InChIInChI=1S/C22H22N2O6S/c1-16-6-3-8-18(12-16)23-31(27,28)20-10-4-7-17(13-20)22(26)30-15-21(25)24(2)14-19-9-5-11-29-19/h3-13,23H,14-15H2,1-2H3
InChIKeyADKZQFLHHPZGLD-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.20
Rot. Bonds8

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 31138226) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID31138226
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccco3)c2)c1
InChIInChI=1S/C22H22N2O6S/c1-16-6-3-8-18(12-16)23-31(27,28)20-10-4-7-17(13-20)22(26)30-15-21(25)24(2)14-19-9-5-11-29-19/h3-13,23H,14-15H2,1-2H3
InChIKeyADKZQFLHHPZGLD-UHFFFAOYSA-N
XLogP3.20
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30563009
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706788
N-(furan-2-ylmethyl)-N-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 26711931
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 46827614
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499402
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 25041610
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017755
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27824385
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 9227005

Frequently Asked Questions

What is the IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 31138226) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccco3)c2)c1.
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is ADKZQFLHHPZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-16-6-3-8-18(12-16)23-31(27,28)20-10-4-7-17(13-20)22(26)30-15-21(25)24(2)14-19-9-5-11-29-19/h3-13,23H,14-15H2,1-2H3.
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 442.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 31138226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).