2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide

C9H12BrNO4S2 — CID 47371602

IUPAC2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C9H12BrNO4S2/c1-11(2)17(14,15)9-6-7(16(3,12)13)4-5-8(9)10/h4-6H,1-3H3
InChIKeyTVVQSIZNRPGWAQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.10
Rot. Bonds3

About 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide

2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 47371602) has the molecular formula C9H12BrNO4S2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
PubChem CID47371602
Molecular FormulaC9H12BrNO4S2
Molecular Weight342.24 g/mol
Exact Mass340.94
IUPAC Name2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C9H12BrNO4S2/c1-11(2)17(14,15)9-6-7(16(3,12)13)4-5-8(9)10/h4-6H,1-3H3
InChIKeyTVVQSIZNRPGWAQ-UHFFFAOYSA-N
XLogP1.10
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
2-bromo-N-cyclohexyl-N-ethyl-5-methylsulfonylbenzenesulfonamide
CID 60568415
2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854
3-bromo-N,N,2-trimethylbenzenesulfonamide
CID 162727630
2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide
CID 60568267
4-bromo-N-(3,5-dimethylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 26409361
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9227114
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975289
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
4-bromo-3-(dimethylsulfamoyl)-N,N-bis(2-methoxyethyl)benzamide
CID 43010416

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide (CID 47371602) is 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is TVVQSIZNRPGWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S2/c1-11(2)17(14,15)9-6-7(16(3,12)13)4-5-8(9)10/h4-6H,1-3H3.
What are the key properties of 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide?
2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 342.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 47371602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).