2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate

C12H14BrNO5S — CID 7975289

IUPAC2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCC(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H14BrNO5S/c1-8(15)7-19-12(16)9-4-5-10(13)11(6-9)20(17,18)14(2)3/h4-6H,7H2,1-3H3
InChIKeyCZKVESFTDONSCV-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.45
Rot. Bonds5

About 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate

2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate (PubChem CID 7975289) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
PubChem CID7975289
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCC(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H14BrNO5S/c1-8(15)7-19-12(16)9-4-5-10(13)11(6-9)20(17,18)14(2)3/h4-6H,7H2,1-3H3
InChIKeyCZKVESFTDONSCV-UHFFFAOYSA-N
XLogP1.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975269
(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 26961474
(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 40613741
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 32974340
4-bromo-3-(dimethylsulfamoyl)-N-phenylmethoxybenzamide
CID 9227498
4-bromo-3-(dimethylsulfamoyl)-N,N-bis(2-methoxyethyl)benzamide
CID 43010416
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9227114
4-bromo-N-(3,5-dimethylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 26409361
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate (CID 7975289) is 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate is CC(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The InChIKey is CZKVESFTDONSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-8(15)7-19-12(16)9-4-5-10(13)11(6-9)20(17,18)14(2)3/h4-6H,7H2,1-3H3.
What are the key properties of 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate has a molecular weight of 364.22 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).