ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate

C16H17NO4S2 — CID 1243052

IUPACethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-3-21-16(18)12-4-6-13(7-5-12)17-23(19,20)15-10-8-14(22-2)9-11-15/h4-11,17H,3H2,1-2H3
InChIKeyQYCMAZBBBAUYLE-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate

ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate (PubChem CID 1243052) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate
PubChem CID1243052
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Nameethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-3-21-16(18)12-4-6-13(7-5-12)17-23(19,20)15-10-8-14(22-2)9-11-15/h4-11,17H,3H2,1-2H3
InChIKeyQYCMAZBBBAUYLE-UHFFFAOYSA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate (CID 1243052) is ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate?
The InChIKey is QYCMAZBBBAUYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-3-21-16(18)12-4-6-13(7-5-12)17-23(19,20)15-10-8-14(22-2)9-11-15/h4-11,17H,3H2,1-2H3.
What are the key properties of ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate?
ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate has a molecular weight of 351.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylsulfanylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 1243052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).