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

C18H19ClFNO4S — CID 58009723

IUPACethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C18H19ClFNO4S/c1-4-25-18(22)11-21(17-7-5-6-15(19)13(17)3)26(23,24)14-9-8-12(2)16(20)10-14/h5-10H,4,11H2,1-3H3
InChIKeyONXZUEISWPTTGA-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.85
Rot. Bonds6

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

ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate (PubChem CID 58009723) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate
PubChem CID58009723
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Nameethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C18H19ClFNO4S/c1-4-25-18(22)11-21(17-7-5-6-15(19)13(17)3)26(23,24)14-9-8-12(2)16(20)10-14/h5-10H,4,11H2,1-3H3
InChIKeyONXZUEISWPTTGA-UHFFFAOYSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.85
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-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate?
The IUPAC name of ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate (CID 58009723) is ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate is CCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate?
The InChIKey is ONXZUEISWPTTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-4-25-18(22)11-21(17-7-5-6-15(19)13(17)3)26(23,24)14-9-8-12(2)16(20)10-14/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate?
ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate has a molecular weight of 399.87 g/mol, XLogP of 3.85, 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-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate is sourced from PubChem (CID 58009723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).