N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide

C12H18BrNO2S — CID 80673519

IUPACN-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H18BrNO2S/c1-3-9-14(10-8-13)17(15,16)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3
InChIKeyLJDAFQCFCIPPET-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.79
Rot. Bonds6

About N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide

N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide (PubChem CID 80673519) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide
PubChem CID80673519
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H18BrNO2S/c1-3-9-14(10-8-13)17(15,16)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3
InChIKeyLJDAFQCFCIPPET-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.79
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

N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 80672779
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
2-amino-N,N-dipropylbenzenesulfonamide
CID 16783844
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
2-bromo-N-(2-bromoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113468348
5-bromo-N-(2-bromoethyl)-2-methyl-N-propylthiophene-3-sulfonamide
CID 80673410
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
methyl 3-[2-methoxyethyl-(2-methylphenyl)sulfonylamino]propanoate
CID 79481278
2-chloro-N-(2-chloroethyl)-N-propylbenzenesulfonamide
CID 63397021
N,N-dipropylbenzenesulfonamide
CID 4053954
1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine
CID 67823463
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
CID 50776046

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide (CID 80673519) is N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide is CCCN(CCBr)S(=O)(=O)c1ccccc1C.
What is the InChIKey of N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide?
The InChIKey is LJDAFQCFCIPPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-3-9-14(10-8-13)17(15,16)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide?
N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 80673519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).