ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate

C16H14N2O4S — CID 8823795

IUPACethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14N2O4S/c1-2-22-16(19)13-4-3-5-14(10-13)18-23(20,21)15-8-6-12(11-17)7-9-15/h3-10,18H,2H2,1H3
InChIKeyUSBTWSNRXOZTTQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate

ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate (PubChem CID 8823795) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
PubChem CID8823795
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Nameethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14N2O4S/c1-2-22-16(19)13-4-3-5-14(10-13)18-23(20,21)15-8-6-12(11-17)7-9-15/h3-10,18H,2H2,1H3
InChIKeyUSBTWSNRXOZTTQ-UHFFFAOYSA-N
XLogP2.54
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8823779
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
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ethyl 3-(phenylsulfamoyl)benzoate
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sodium N-(3-ethoxycarbonylphenyl)sulfamate
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CID 71859116
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
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CID 6623746
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152
ethyl 3-(cyanoamino)benzoate
CID 130015353
diethyl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate (CID 8823795) is ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate?
The InChIKey is USBTWSNRXOZTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-2-22-16(19)13-4-3-5-14(10-13)18-23(20,21)15-8-6-12(11-17)7-9-15/h3-10,18H,2H2,1H3.
What are the key properties of ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate?
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate has a molecular weight of 330.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 8823795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).