N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide

C13H20BrNO2S — CID 80672779

IUPACN-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H20BrNO2S/c1-4-8-15(9-7-14)18(16,17)13-6-5-11(2)10-12(13)3/h5-6,10H,4,7-9H2,1-3H3
InChIKeyXVNAAVVOPGYGIV-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.10
Rot. Bonds6

About N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide

N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide (PubChem CID 80672779) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
PubChem CID80672779
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H20BrNO2S/c1-4-8-15(9-7-14)18(16,17)13-6-5-11(2)10-12(13)3/h5-6,10H,4,7-9H2,1-3H3
InChIKeyXVNAAVVOPGYGIV-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.10
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

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
50487-72-4
CID 351447
Ditolamide
CID 208847
1-(Mesitylsulfonyl)pyrrolidine
CID 780023
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533
N-(p-Toluenesulfonyl)-3-pyrroline
CID 11138747
1-Ethyl-4-(mesitylsulfonyl)piperazine
CID 843242
1-(Mesitylsulfonyl)-4-methylpiperazine
CID 567240
1-[(2,4-Dimethylphenyl)sulfonyl]-4-methylpiperazine
CID 775782
1-((4-Methylphenyl)sulfonyl)azepane
CID 247211
N-butyl-N-ethyl-4-methylbenzenesulfonamide
CID 2164632

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide (CID 80672779) is N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide is CCCN(CCBr)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide?
The InChIKey is XVNAAVVOPGYGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-4-8-15(9-7-14)18(16,17)13-6-5-11(2)10-12(13)3/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide?
N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 80672779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).