ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate

C17H17ClFNO4S — CID 50895302

IUPACethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17ClFNO4S/c1-3-24-17(21)11-20(16-6-4-5-15(18)12(16)2)25(22,23)14-9-7-13(19)8-10-14/h4-10H,3,11H2,1-2H3
InChIKeyMEGFJXOCYYHCOP-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate

ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate (PubChem CID 50895302) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
PubChem CID50895302
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Nameethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17ClFNO4S/c1-3-24-17(21)11-20(16-6-4-5-15(18)12(16)2)25(22,23)14-9-7-13(19)8-10-14/h4-10H,3,11H2,1-2H3
InChIKeyMEGFJXOCYYHCOP-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
The IUPAC name of ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate (CID 50895302) is ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate is CCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
The InChIKey is MEGFJXOCYYHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c1-3-24-17(21)11-20(16-6-4-5-15(18)12(16)2)25(22,23)14-9-7-13(19)8-10-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate?
ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate has a molecular weight of 385.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate is sourced from PubChem (CID 50895302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).