N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide

C11H14BrN5O3S — CID 106465522

IUPACN-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCOc1cccc(N)c1
InChIInChI=1S/C11H14BrN5O3S/c1-17-11(10(12)15-16-17)21(18,19)14-5-6-20-9-4-2-3-8(13)7-9/h2-4,7,14H,5-6,13H2,1H3
InChIKeyANGBMCWIOPYKEA-UHFFFAOYSA-N
MW376.24 g/mol
LogP0.52
Rot. Bonds6

About N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide

N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide (PubChem CID 106465522) has the molecular formula C11H14BrN5O3S and a molecular weight of 376.24 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
PubChem CID106465522
Molecular FormulaC11H14BrN5O3S
Molecular Weight376.24 g/mol
Exact Mass375.00
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCOc1cccc(N)c1
InChIInChI=1S/C11H14BrN5O3S/c1-17-11(10(12)15-16-17)21(18,19)14-5-6-20-9-4-2-3-8(13)7-9/h2-4,7,14H,5-6,13H2,1H3
InChIKeyANGBMCWIOPYKEA-UHFFFAOYSA-N
XLogP0.52
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465521
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
N-[2-(3-aminophenoxy)ethyl]-3-bromothiophene-2-sulfonamide
CID 61458147
5-bromo-N-(3-ethoxyphenyl)-3-methyltriazole-4-sulfonamide
CID 106467435
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
3-[2-(ethylsulfamoylamino)ethoxy]aniline
CID 114804647
N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465490
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
N-[2-(3-aminophenoxy)ethyl]pyrrolidine-1-sulfonamide
CID 54915246
2-[2-(3-aminophenoxy)ethylsulfamoyl]propanoic acid
CID 55173468
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide (CID 106465522) is N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCOc1cccc(N)c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The InChIKey is ANGBMCWIOPYKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O3S/c1-17-11(10(12)15-16-17)21(18,19)14-5-6-20-9-4-2-3-8(13)7-9/h2-4,7,14H,5-6,13H2,1H3.
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide?
N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide has a molecular weight of 376.24 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106465522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).