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

C17H17FN2O5S — CID 7247656

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)cc1F
InChIInChI=1S/C17H17FN2O5S/c1-11-7-8-12(9-14(11)18)19-16(21)10-25-17(22)13-5-3-4-6-15(13)20-26(2,23)24/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeyPPBXXVHDJRXHJX-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.30
Rot. Bonds6

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

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate (PubChem CID 7247656) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
PubChem CID7247656
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)cc1F
InChIInChI=1S/C17H17FN2O5S/c1-11-7-8-12(9-14(11)18)19-16(21)10-25-17(22)13-5-3-4-6-15(13)20-26(2,23)24/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeyPPBXXVHDJRXHJX-UHFFFAOYSA-N
XLogP2.30
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2454502
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2411097
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955708
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584358
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671109
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[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] 2-(methanesulfonamido)benzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate (CID 7247656) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The InChIKey is PPBXXVHDJRXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-11-7-8-12(9-14(11)18)19-16(21)10-25-17(22)13-5-3-4-6-15(13)20-26(2,23)24/h3-9,20H,10H2,1-2H3,(H,19,21).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.30, 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] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 7247656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).