ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate

C16H17NO4S — CID 629239

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO4S/c1-3-21-16(18)14-6-4-5-7-15(14)17-22(19,20)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3
InChIKeyPDWGCHHHZZAGFE-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate

ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 629239) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID629239
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO4S/c1-3-21-16(18)14-6-4-5-7-15(14)17-22(19,20)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3
InChIKeyPDWGCHHHZZAGFE-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate (CID 629239) is ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate is CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is PDWGCHHHZZAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-21-16(18)14-6-4-5-7-15(14)17-22(19,20)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate?
ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 319.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 629239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).