[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C25H26N2O5S — CID 2538579

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O5S/c1-19-12-14-22(15-13-19)27(3)33(30,31)23-11-7-10-21(16-23)25(29)32-18-24(28)26(2)17-20-8-5-4-6-9-20/h4-16H,17-18H2,1-3H3
InChIKeyPSBXBXQFOQQUEC-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.64
Rot. Bonds8

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2538579) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2538579
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O5S/c1-19-12-14-22(15-13-19)27(3)33(30,31)23-11-7-10-21(16-23)25(29)32-18-24(28)26(2)17-20-8-5-4-6-9-20/h4-16H,17-18H2,1-3H3
InChIKeyPSBXBXQFOQQUEC-UHFFFAOYSA-N
XLogP3.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 4599622
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2118503
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
Methyl 4-[butyl(phenylsulfonyl)amino]benzoate
CID 2217611
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2538579) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is PSBXBXQFOQQUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-19-12-14-22(15-13-19)27(3)33(30,31)23-11-7-10-21(16-23)25(29)32-18-24(28)26(2)17-20-8-5-4-6-9-20/h4-16H,17-18H2,1-3H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 466.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2538579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).