N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide

C18H18BrFN4O4S — CID 176882942

IUPACN-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide
SMILESCON(OC(Br)Cc1cn(Cc2ccc(F)cc2)nn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18BrFN4O4S/c1-27-24(29(25,26)17-5-3-2-4-6-17)28-18(19)11-16-13-23(22-21-16)12-14-7-9-15(20)10-8-14/h2-10,13,18H,11-12H2,1H3
InChIKeyZMFQVMKXCCJTTR-UHFFFAOYSA-N
MW485.34 g/mol
LogP2.91
Rot. Bonds9

About N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide

N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide (PubChem CID 176882942) has the molecular formula C18H18BrFN4O4S and a molecular weight of 485.34 g/mol. Its IUPAC name is N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide
PubChem CID176882942
Molecular FormulaC18H18BrFN4O4S
Molecular Weight485.34 g/mol
Exact Mass484.02
IUPAC NameN-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide
SMILESCON(OC(Br)Cc1cn(Cc2ccc(F)cc2)nn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18BrFN4O4S/c1-27-24(29(25,26)17-5-3-2-4-6-17)28-18(19)11-16-13-23(22-21-16)12-14-7-9-15(20)10-8-14/h2-10,13,18H,11-12H2,1H3
InChIKeyZMFQVMKXCCJTTR-UHFFFAOYSA-N
XLogP2.91
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
CID 112719017
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one
CID 154723741
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole
CID 118710379
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
CID 112718418
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
CID 112719016
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide (CID 176882942) is N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide is CON(OC(Br)Cc1cn(Cc2ccc(F)cc2)nn1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide?
The InChIKey is ZMFQVMKXCCJTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O4S/c1-27-24(29(25,26)17-5-3-2-4-6-17)28-18(19)11-16-13-23(22-21-16)12-14-7-9-15(20)10-8-14/h2-10,13,18H,11-12H2,1H3.
What are the key properties of N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide?
N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide has a molecular weight of 485.34 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-N-methoxybenzenesulfonamide is sourced from PubChem (CID 176882942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).