ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C17H18N2O5S — CID 1071005

IUPACethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-3-24-16(20)13-6-8-14(9-7-13)18-17(21)19-25(22,23)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H2,18,19,21)
InChIKeyRSPPBTJFGFZZBY-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 1071005) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID1071005
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Nameethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-3-24-16(20)13-6-8-14(9-7-13)18-17(21)19-25(22,23)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H2,18,19,21)
InChIKeyRSPPBTJFGFZZBY-UHFFFAOYSA-N
XLogP2.68
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Ethyl 4-({[4-(sulfamoyloxy)phenyl]carbamoyl}amino)benzoate
CID 70692550
4-(N-(4-ethyloxycarbonylphenyl)aminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11235150
4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
ethyl 4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]amino}benzoate
CID 2210444
Ethyl 4-(3-benzylureido)benzoate
CID 6457861
Ethyl 4-[2,5-dioxo-3-({[(4-sulfamoylphenyl)carbamoyl]methyl}sulfanyl)pyrrolidin-1-yl]benzoate
CID 16187117
4-(3-(4-Sulfamoylphenethyl)thioureido)benzoic acid
CID 44564282
Methyl 4-{[(2-methylphenyl)carbamoyl]amino}benzoate
CID 2787278
Bis(4-ethoxycarbonylphenylamino)methane
CID 577700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 1071005) is ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is RSPPBTJFGFZZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-24-16(20)13-6-8-14(9-7-13)18-17(21)19-25(22,23)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H2,18,19,21).
What are the key properties of ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 1071005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).