N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide

C13H20BrNO3S — CID 113271420

IUPACN-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCCOCCBr)cc1
InChIInChI=1S/C13H20BrNO3S/c1-2-3-12-4-6-13(7-5-12)19(16,17)15-9-11-18-10-8-14/h4-7,15H,2-3,8-11H2,1H3
InChIKeyGQINEMGNMXEPOS-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.33
Rot. Bonds9

About N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide

N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide (PubChem CID 113271420) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide
PubChem CID113271420
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCCOCCBr)cc1
InChIInChI=1S/C13H20BrNO3S/c1-2-3-12-4-6-13(7-5-12)19(16,17)15-9-11-18-10-8-14/h4-7,15H,2-3,8-11H2,1H3
InChIKeyGQINEMGNMXEPOS-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide
CID 65480429
N-[2-[(4-chlorophenyl)methoxy]ethyl]-4-propylbenzenesulfonamide
CID 139969449
N-[3-(2-aminoethoxy)propyl]-4-propylbenzenesulfonamide
CID 106308170
N-(3-butoxypropyl)-4-hexylbenzenesulfonamide
CID 84556936
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-ethylbenzenesulfonamide
CID 110425143
N-(3-aminopropyl)-4-propylbenzenesulfonamide
CID 43605819
4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159
N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
CID 114295997
N-(2-methylprop-2-enyl)-4-propylbenzenesulfonamide
CID 114616423
4-(3-aminooxypropyl)-N-propylbenzenesulfonamide
CID 39371877
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110316621
N-(3-aminobutyl)-4-propylbenzenesulfonamide;hydrochloride
CID 119972319

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide (CID 113271420) is N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NCCOCCBr)cc1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide?
The InChIKey is GQINEMGNMXEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-2-3-12-4-6-13(7-5-12)19(16,17)15-9-11-18-10-8-14/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide?
N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 113271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).