2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride

C12H20BrClN2O3S — CID 120717896

IUPAC2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1ccc(C)cc1Br.Cl
InChIInChI=1S/C12H19BrN2O3S.ClH/c1-10-3-4-12(11(13)9-10)19(16,17)15-6-5-14-7-8-18-2;/h3-4,9,14-15H,5-8H2,1-2H3;1H
InChIKeyAHIRWAYQRZKJIS-UHFFFAOYSA-N
MW387.73 g/mol
LogP1.69
Rot. Bonds8

About 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride

2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 120717896) has the molecular formula C12H20BrClN2O3S and a molecular weight of 387.73 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID120717896
Molecular FormulaC12H20BrClN2O3S
Molecular Weight387.73 g/mol
Exact Mass386.01
IUPAC Name2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1ccc(C)cc1Br.Cl
InChIInChI=1S/C12H19BrN2O3S.ClH/c1-10-3-4-12(11(13)9-10)19(16,17)15-6-5-14-7-8-18-2;/h3-4,9,14-15H,5-8H2,1-2H3;1H
InChIKeyAHIRWAYQRZKJIS-UHFFFAOYSA-N
XLogP1.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide
CID 83039829
2-bromo-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717320
5-bromo-2-chloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717944
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744
4,5-dimethoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120717418
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
2-chloro-4-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717723
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
CID 103081891
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768
4-chloro-2-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039819
2,4-difluoro-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzenesulfonamide;hydrochloride
CID 120717697
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120717823

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride (CID 120717896) is 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride is COCCNCCNS(=O)(=O)c1ccc(C)cc1Br.Cl.
What is the InChIKey of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is AHIRWAYQRZKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S.ClH/c1-10-3-4-12(11(13)9-10)19(16,17)15-6-5-14-7-8-18-2;/h3-4,9,14-15H,5-8H2,1-2H3;1H.
What are the key properties of 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride?
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 387.73 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120717896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).