ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate

C16H17N3O6S — CID 70692550

IUPACethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H17N3O6S/c1-2-24-15(20)11-3-5-12(6-4-11)18-16(21)19-13-7-9-14(10-8-13)25-26(17,22)23/h3-10H,2H2,1H3,(H2,17,22,23)(H2,18,19,21)
InChIKeyKCPLKDIULNNYHQ-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.09
Rot. Bonds6

About ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate

ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate (PubChem CID 70692550) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate
PubChem CID70692550
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Nameethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H17N3O6S/c1-2-24-15(20)11-3-5-12(6-4-11)18-16(21)19-13-7-9-14(10-8-13)25-26(17,22)23/h3-10H,2H2,1H3,(H2,17,22,23)(H2,18,19,21)
InChIKeyKCPLKDIULNNYHQ-UHFFFAOYSA-N
XLogP2.09
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Ethyl 3-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate
CID 70690387
[4-[(4-Acetylphenyl)carbamoylamino]phenyl] sulfamate
CID 70696643
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
Ethyl 2-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate
CID 70690386
Methyl 4-(3-phenoxypropanoylamino)benzoate
CID 725603
Methyl 4-({[(4-hydroxyphenyl)amino]carbonothioyl}amino)benzoate
CID 726319
Phenyl ({[4-(methoxycarbonyl)phenyl]amino}carbonylamino)formate
CID 728299
3-(3-(4-(Phenoxymethyl)phenyl)ureido)benzoic acid
CID 2812103
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
Ethyl 4-({[(phenoxyacetyl)amino]carbothioyl}amino)benzoate
CID 1011235
Ethyl 4-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)benzoate
CID 1071005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate (CID 70692550) is ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate?
The InChIKey is KCPLKDIULNNYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-2-24-15(20)11-3-5-12(6-4-11)18-16(21)19-13-7-9-14(10-8-13)25-26(17,22)23/h3-10H,2H2,1H3,(H2,17,22,23)(H2,18,19,21).
What are the key properties of ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate?
ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate has a molecular weight of 379.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 70692550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).