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

C11H16BrNO2S — CID 80676549

IUPACN-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide
SMILESCCN(CCBr)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-13(8-7-12)16(14,15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKGTLHZKUTABBPR-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.40
Rot. Bonds5

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

N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide (PubChem CID 80676549) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide
PubChem CID80676549
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC NameN-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide
SMILESCCN(CCBr)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-13(8-7-12)16(14,15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKGTLHZKUTABBPR-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.40
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-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 79667869
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
CID 43269074
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
N-(2-aminoethyl)-N,3-dimethylbenzenesulfonamide
CID 28707580
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide
CID 83084844
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
N-[3-(dimethylamino)propyl]-N-ethyl-3-hydroxybenzenesulfonamide
CID 102995327
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide (CID 80676549) is N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide is CCN(CCBr)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide?
The InChIKey is KGTLHZKUTABBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-13(8-7-12)16(14,15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide?
N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide has a molecular weight of 306.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide is sourced from PubChem (CID 80676549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).