[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C17H16ClFN2O5S — CID 7823611

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1Cl
InChIInChI=1S/C17H16ClFN2O5S/c1-10-3-5-12(8-14(10)19)21-16(22)9-26-17(23)11-4-6-13(18)15(7-11)27(24,25)20-2/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyQEEPKNNLRZKUKJ-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.49
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823611) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823611
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1Cl
InChIInChI=1S/C17H16ClFN2O5S/c1-10-3-5-12(8-14(10)19)21-16(22)9-26-17(23)11-4-6-13(18)15(7-11)27(24,25)20-2/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyQEEPKNNLRZKUKJ-UHFFFAOYSA-N
XLogP2.49
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 16600981
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823611) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1Cl.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is QEEPKNNLRZKUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-10-3-5-12(8-14(10)19)21-16(22)9-26-17(23)11-4-6-13(18)15(7-11)27(24,25)20-2/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 414.84 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).