N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide

C13H19BrClNO2S — CID 80674481

IUPACN-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19BrClNO2S/c1-3-12(4-2)16(9-8-14)19(17,18)13-7-5-6-11(15)10-13/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyJNKQNFBWGTXKEX-UHFFFAOYSA-N
MW368.72 g/mol
LogP3.91
Rot. Bonds7

About N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide

N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 80674481) has the molecular formula C13H19BrClNO2S and a molecular weight of 368.72 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
PubChem CID80674481
Molecular FormulaC13H19BrClNO2S
Molecular Weight368.72 g/mol
Exact Mass367.00
IUPAC NameN-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19BrClNO2S/c1-3-12(4-2)16(9-8-14)19(17,18)13-7-5-6-11(15)10-13/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyJNKQNFBWGTXKEX-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 54999331
N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide
CID 80675253
N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 55243728
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344
N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide
CID 80675259
1-chloro-3-heptan-3-ylsulfonylbenzene
CID 154972471
(3-chlorophenyl)-ethyl-imino-oxo-λ6-sulfane
CID 134690739
N-(2-methoxyethyl)-N-pentan-3-yl-3-(trifluoromethoxy)benzenesulfonamide
CID 52620638
1-chloro-3-decan-3-ylsulfonylbenzene
CID 154972546
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide (CID 80674481) is N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCBr)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is JNKQNFBWGTXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2S/c1-3-12(4-2)16(9-8-14)19(17,18)13-7-5-6-11(15)10-13/h5-7,10,12H,3-4,8-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide?
N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 368.72 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 80674481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).