[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate

C13H17BrN2O5S — CID 7973169

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2O5S/c1-15(2)12(17)8-21-13(18)10-7-9(5-6-11(10)14)22(19,20)16(3)4/h5-7H,8H2,1-4H3
InChIKeySCYLSNKNEDPKPP-UHFFFAOYSA-N
MW393.26 g/mol
LogP0.94
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate

[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate (PubChem CID 7973169) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate
PubChem CID7973169
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2O5S/c1-15(2)12(17)8-21-13(18)10-7-9(5-6-11(10)14)22(19,20)16(3)4/h5-7H,8H2,1-4H3
InChIKeySCYLSNKNEDPKPP-UHFFFAOYSA-N
XLogP0.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate
CID 24530995
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate
CID 70539801
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792473
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975289
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate (CID 7973169) is [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate is CN(C)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate?
The InChIKey is SCYLSNKNEDPKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-15(2)12(17)8-21-13(18)10-7-9(5-6-11(10)14)22(19,20)16(3)4/h5-7H,8H2,1-4H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate?
[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate has a molecular weight of 393.26 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7973169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).