[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate

C21H14BrClF2N2O5S — CID 2642596

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C21H14BrClF2N2O5S/c22-12-1-4-14(5-2-12)27-33(30,31)15-6-7-17(23)16(10-15)21(29)32-11-20(28)26-19-8-3-13(24)9-18(19)25/h1-10,27H,11H2,(H,26,28)
InChIKeyLHDNBDHXDGDCSI-UHFFFAOYSA-N
MW559.77 g/mol
LogP4.98
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 2642596) has the molecular formula C21H14BrClF2N2O5S and a molecular weight of 559.77 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
PubChem CID2642596
Molecular FormulaC21H14BrClF2N2O5S
Molecular Weight559.77 g/mol
Exact Mass557.95
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C21H14BrClF2N2O5S/c22-12-1-4-14(5-2-12)27-33(30,31)15-6-7-17(23)16(10-15)21(29)32-11-20(28)26-19-8-3-13(24)9-18(19)25/h1-10,27H,11H2,(H,26,28)
InChIKeyLHDNBDHXDGDCSI-UHFFFAOYSA-N
XLogP4.98
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.77
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 42963968
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 16560895
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25041472
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate (CID 2642596) is [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is LHDNBDHXDGDCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClF2N2O5S/c22-12-1-4-14(5-2-12)27-33(30,31)15-6-7-17(23)16(10-15)21(29)32-11-20(28)26-19-8-3-13(24)9-18(19)25/h1-10,27H,11H2,(H,26,28).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 559.77 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 2642596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).