N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide

C17H17BrN4O2S2 — CID 166351133

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(Br)cc(C)c1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C17H17BrN4O2S2/c1-11-8-14(18)9-12(2)15(11)26(23,24)22-16-19-17(21-20-16)25-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyVWTSLYNAURKHMS-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.28
Rot. Bonds6

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide (PubChem CID 166351133) has the molecular formula C17H17BrN4O2S2 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide
PubChem CID166351133
Molecular FormulaC17H17BrN4O2S2
Molecular Weight453.39 g/mol
Exact Mass452.00
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(Br)cc(C)c1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C17H17BrN4O2S2/c1-11-8-14(18)9-12(2)15(11)26(23,24)22-16-19-17(21-20-16)25-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyVWTSLYNAURKHMS-UHFFFAOYSA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide (CID 166351133) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide is Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide?
The InChIKey is VWTSLYNAURKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S2/c1-11-8-14(18)9-12(2)15(11)26(23,24)22-16-19-17(21-20-16)25-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide has a molecular weight of 453.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-bromo-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 166351133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).