3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide

C9H11Br2NO2S — CID 80668985

IUPAC3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H11Br2NO2S/c1-12(6-5-10)15(13,14)9-4-2-3-8(11)7-9/h2-4,7H,5-6H2,1H3
InChIKeyMDIKTKVOCLPSMG-UHFFFAOYSA-N
MW357.07 g/mol
LogP2.46
Rot. Bonds4

About 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide

3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide (PubChem CID 80668985) has the molecular formula C9H11Br2NO2S and a molecular weight of 357.07 g/mol. Its IUPAC name is 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
PubChem CID80668985
Molecular FormulaC9H11Br2NO2S
Molecular Weight357.07 g/mol
Exact Mass354.89
IUPAC Name3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H11Br2NO2S/c1-12(6-5-10)15(13,14)9-4-2-3-8(11)7-9/h2-4,7H,5-6H2,1H3
InChIKeyMDIKTKVOCLPSMG-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.07
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(3-bromopropyl)-N-methylbenzenesulfonamide
CID 106441720
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-bromo-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 60985680
3-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544458
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
CID 2551092
2-[(3-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 9356234
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102
3-bromo-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937738
2-[(3-bromophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 40703932
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
2-[(3-bromophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 8816672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide (CID 80668985) is 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide is CN(CCBr)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide?
The InChIKey is MDIKTKVOCLPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO2S/c1-12(6-5-10)15(13,14)9-4-2-3-8(11)7-9/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide?
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide has a molecular weight of 357.07 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 80668985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).