4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

C18H18BrFN4O2S2 — CID 3342914

IUPAC4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(F)c1
InChIInChI=1S/C18H18BrFN4O2S2/c1-2-24-17(11-21-28(25,26)16-8-6-14(19)7-9-16)22-23-18(24)27-12-13-4-3-5-15(20)10-13/h3-10,21H,2,11-12H2,1H3
InChIKeyRCRPJXCYOZWBEK-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.97
Rot. Bonds8

About 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 3342914) has the molecular formula C18H18BrFN4O2S2 and a molecular weight of 485.40 g/mol. Its IUPAC name is 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID3342914
Molecular FormulaC18H18BrFN4O2S2
Molecular Weight485.40 g/mol
Exact Mass484.00
IUPAC Name4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(F)c1
InChIInChI=1S/C18H18BrFN4O2S2/c1-2-24-17(11-21-28(25,26)16-8-6-14(19)7-9-16)22-23-18(24)27-12-13-4-3-5-15(20)10-13/h3-10,21H,2,11-12H2,1H3
InChIKeyRCRPJXCYOZWBEK-UHFFFAOYSA-N
XLogP3.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide 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 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 3342914) is 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(F)c1.
What is the InChIKey of 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is RCRPJXCYOZWBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O2S2/c1-2-24-17(11-21-28(25,26)16-8-6-14(19)7-9-16)22-23-18(24)27-12-13-4-3-5-15(20)10-13/h3-10,21H,2,11-12H2,1H3.
What are the key properties of 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 485.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 3342914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).