ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate

C23H23NO4S2 — CID 100519635

IUPACethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate
SMILESCCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H23NO4S2/c1-3-28-23(25)17-24(30(26,27)20-15-13-19(29-2)14-16-20)22-12-8-7-11-21(22)18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3
InChIKeyJYSJBHPVCNYSFG-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.83
Rot. Bonds8

About ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate

ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate (PubChem CID 100519635) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate
PubChem CID100519635
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Nameethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate
SMILESCCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H23NO4S2/c1-3-28-23(25)17-24(30(26,27)20-15-13-19(29-2)14-16-20)22-12-8-7-11-21(22)18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3
InChIKeyJYSJBHPVCNYSFG-UHFFFAOYSA-N
XLogP4.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100515323
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
ethyl 2-(2-methoxy-5-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517701
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517631
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
CID 100519815
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-fluoroanilino)acetate
CID 50889178
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2974007
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2232163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate?
The IUPAC name of ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate (CID 100519635) is ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate?
The canonical SMILES for ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate is CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate?
The InChIKey is JYSJBHPVCNYSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-3-28-23(25)17-24(30(26,27)20-15-13-19(29-2)14-16-20)22-12-8-7-11-21(22)18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate?
ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate has a molecular weight of 441.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate is sourced from PubChem (CID 100519635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).