[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate

C17H17BrN2O5S — CID 46609022

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-11-3-8-15(14(18)9-11)20-16(21)10-25-17(22)12-4-6-13(7-5-12)26(23,24)19-2/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyPFLKPIAUYYZXBL-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.46
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate (PubChem CID 46609022) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
PubChem CID46609022
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-11-3-8-15(14(18)9-11)20-16(21)10-25-17(22)12-4-6-13(7-5-12)26(23,24)19-2/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyPFLKPIAUYYZXBL-UHFFFAOYSA-N
XLogP2.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55404196
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535996
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730259

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate (CID 46609022) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The InChIKey is PFLKPIAUYYZXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c1-11-3-8-15(14(18)9-11)20-16(21)10-25-17(22)12-4-6-13(7-5-12)26(23,24)19-2/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate has a molecular weight of 441.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46609022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).