ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate

C16H16N2O5S — CID 110453940

IUPACethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S(=O)(=O)NC(N)=O)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-2-23-15(19)13-5-3-11(4-6-13)12-7-9-14(10-8-12)24(21,22)18-16(17)20/h3-10H,2H2,1H3,(H3,17,18,20)
InChIKeyLPICQPBGMNNMFR-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.89
Rot. Bonds5

About ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate

ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate (PubChem CID 110453940) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
PubChem CID110453940
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S(=O)(=O)NC(N)=O)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-2-23-15(19)13-5-3-11(4-6-13)12-7-9-14(10-8-12)24(21,22)18-16(17)20/h3-10H,2H2,1H3,(H3,17,18,20)
InChIKeyLPICQPBGMNNMFR-UHFFFAOYSA-N
XLogP1.89
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-(hydrazinesulfonyl)benzoate
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ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-[(2-amino-2-oxoethoxy)sulfamoyl]benzoate
CID 115992104
(4-methylphenyl)sulfonylurea;urea
CID 160676948
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
CID 119975673
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate (CID 110453940) is ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(S(=O)(=O)NC(N)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate?
The InChIKey is LPICQPBGMNNMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-2-23-15(19)13-5-3-11(4-6-13)12-7-9-14(10-8-12)24(21,22)18-16(17)20/h3-10H,2H2,1H3,(H3,17,18,20).
What are the key properties of ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate?
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate has a molecular weight of 348.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate is sourced from PubChem (CID 110453940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).