[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C17H15BrClFN2O5S — CID 46611276

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc(F)ccc2Br)ccc1Cl
InChIInChI=1S/C17H15BrClFN2O5S/c1-22(2)28(25,26)15-8-11(4-6-14(15)19)21-16(23)9-27-17(24)12-7-10(20)3-5-13(12)18/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyGCQLYFCEXHCCGV-UHFFFAOYSA-N
MW493.74 g/mol
LogP3.29
Rot. Bonds6

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 46611276) has the molecular formula C17H15BrClFN2O5S and a molecular weight of 493.74 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID46611276
Molecular FormulaC17H15BrClFN2O5S
Molecular Weight493.74 g/mol
Exact Mass491.96
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc(F)ccc2Br)ccc1Cl
InChIInChI=1S/C17H15BrClFN2O5S/c1-22(2)28(25,26)15-8-11(4-6-14(15)19)21-16(23)9-27-17(24)12-7-10(20)3-5-13(12)18/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyGCQLYFCEXHCCGV-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3456071
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
CID 4658529
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4288795
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014793
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 46611276) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc(F)ccc2Br)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is GCQLYFCEXHCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN2O5S/c1-22(2)28(25,26)15-8-11(4-6-14(15)19)21-16(23)9-27-17(24)12-7-10(20)3-5-13(12)18/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 493.74 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 46611276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).