[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C17H14ClF2NO6S — CID 2502558

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H14ClF2NO6S/c1-28(24,25)12-6-7-14(18)13(8-12)16(23)26-9-15(22)21-10-2-4-11(5-3-10)27-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyRXJWVNGQUSIPAW-UHFFFAOYSA-N
MW433.82 g/mol
LogP3.14
Rot. Bonds7

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502558) has the molecular formula C17H14ClF2NO6S and a molecular weight of 433.82 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502558
Molecular FormulaC17H14ClF2NO6S
Molecular Weight433.82 g/mol
Exact Mass433.02
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H14ClF2NO6S/c1-28(24,25)12-6-7-14(18)13(8-12)16(23)26-9-15(22)21-10-2-4-11(5-3-10)27-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyRXJWVNGQUSIPAW-UHFFFAOYSA-N
XLogP3.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2397872
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570506
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 30327868
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 41174699
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517674

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2502558) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is RXJWVNGQUSIPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO6S/c1-28(24,25)12-6-7-14(18)13(8-12)16(23)26-9-15(22)21-10-2-4-11(5-3-10)27-17(19)20/h2-8,17H,9H2,1H3,(H,21,22).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 433.82 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).