2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

C17H18NO5S2- — CID 2271131

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H19NO5S2/c1-3-23-14-6-4-13(5-7-14)18(12-17(19)20)25(21,22)16-10-8-15(24-2)9-11-16/h4-11H,3,12H2,1-2H3,(H,19,20)/p-1
InChIKeyJEHLGPWUGZZAFN-UHFFFAOYSA-M
MW380.47 g/mol
LogP1.75
Rot. Bonds8

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (PubChem CID 2271131) has the molecular formula C17H18NO5S2- and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
PubChem CID2271131
Molecular FormulaC17H18NO5S2-
Molecular Weight380.47 g/mol
Exact Mass380.06
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H19NO5S2/c1-3-23-14-6-4-13(5-7-14)18(12-17(19)20)25(21,22)16-10-8-15(24-2)9-11-16/h4-11H,3,12H2,1-2H3,(H,19,20)/p-1
InChIKeyJEHLGPWUGZZAFN-UHFFFAOYSA-M
XLogP1.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 1334991
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92683234
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891751
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43875390
ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 2890741
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-hydroxycyclohexyl)acetamide
CID 4656031
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3584895
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 18529922
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126268481
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1202350

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (CID 2271131) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The InChIKey is JEHLGPWUGZZAFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5S2/c1-3-23-14-6-4-13(5-7-14)18(12-17(19)20)25(21,22)16-10-8-15(24-2)9-11-16/h4-11H,3,12H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate has a molecular weight of 380.47 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 2271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).