N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide

C11H16BrNO3S — CID 114295997

IUPACN-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCOCCBr)c1
InChIInChI=1S/C11H16BrNO3S/c1-10-3-2-4-11(9-10)17(14,15)13-6-8-16-7-5-12/h2-4,9,13H,5-8H2,1H3
InChIKeyCEIGQAXAYDDJJJ-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.68
Rot. Bonds7

About N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide

N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide (PubChem CID 114295997) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
PubChem CID114295997
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCOCCBr)c1
InChIInChI=1S/C11H16BrNO3S/c1-10-3-2-4-11(9-10)17(14,15)13-6-8-16-7-5-12/h2-4,9,13H,5-8H2,1H3
InChIKeyCEIGQAXAYDDJJJ-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.68
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

2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
N-[2-(2-bromoethoxy)ethyl]-3-chlorobenzenesulfonamide
CID 114296046
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 114295990
N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide
CID 113271420
N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
3-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]benzenesulfonamide
CID 55905470
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
N-(2-ethoxyethyl)-3-fluorobenzenesulfonamide
CID 47304916
N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide (CID 114295997) is N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCOCCBr)c1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide?
The InChIKey is CEIGQAXAYDDJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-10-3-2-4-11(9-10)17(14,15)13-6-8-16-7-5-12/h2-4,9,13H,5-8H2,1H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide?
N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.68, 7 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]-3-methylbenzenesulfonamide is sourced from PubChem (CID 114295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).