methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate

C16H16FNO4S — CID 782445

IUPACmethyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-12-3-7-14(8-4-12)18(11-16(19)22-2)23(20,21)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3
InChIKeyWDCLZLYBBCDSEW-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate

methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate (PubChem CID 782445) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate
PubChem CID782445
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-12-3-7-14(8-4-12)18(11-16(19)22-2)23(20,21)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3
InChIKeyWDCLZLYBBCDSEW-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate?
The IUPAC name of methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate (CID 782445) is methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate.
What is the SMILES notation for methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate?
The canonical SMILES for methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate is COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate?
The InChIKey is WDCLZLYBBCDSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-12-3-7-14(8-4-12)18(11-16(19)22-2)23(20,21)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate?
methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate has a molecular weight of 337.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate is sourced from PubChem (CID 782445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).