ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate

C17H19NO4S2 — CID 1329176

IUPACethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-3-22-17(19)12-13-4-6-14(7-5-13)18-24(20,21)16-10-8-15(23-2)9-11-16/h4-11,18H,3,12H2,1-2H3
InChIKeyQKZFYEVZPUJYCE-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate

ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate (PubChem CID 1329176) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate
PubChem CID1329176
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Nameethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-3-22-17(19)12-13-4-6-14(7-5-13)18-24(20,21)16-10-8-15(23-2)9-11-16/h4-11,18H,3,12H2,1-2H3
InChIKeyQKZFYEVZPUJYCE-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate (CID 1329176) is ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate?
The InChIKey is QKZFYEVZPUJYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-3-22-17(19)12-13-4-6-14(7-5-13)18-24(20,21)16-10-8-15(23-2)9-11-16/h4-11,18H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate?
ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate has a molecular weight of 365.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate is sourced from PubChem (CID 1329176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).