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

C13H17BrN4O2S2 — CID 3232108

IUPAC2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCn1c(CCNS(=O)(=O)c2ccccc2Br)nnc1SC
InChIInChI=1S/C13H17BrN4O2S2/c1-3-18-12(16-17-13(18)21-2)8-9-15-22(19,20)11-7-5-4-6-10(11)14/h4-7,15H,3,8-9H2,1-2H3
InChIKeyIEUGPQLGXGRBDI-UHFFFAOYSA-N
MW405.34 g/mol
LogP2.30
Rot. Bonds7

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

2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 3232108) has the molecular formula C13H17BrN4O2S2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID3232108
Molecular FormulaC13H17BrN4O2S2
Molecular Weight405.34 g/mol
Exact Mass404.00
IUPAC Name2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCn1c(CCNS(=O)(=O)c2ccccc2Br)nnc1SC
InChIInChI=1S/C13H17BrN4O2S2/c1-3-18-12(16-17-13(18)21-2)8-9-15-22(19,20)11-7-5-4-6-10(11)14/h4-7,15H,3,8-9H2,1-2H3
InChIKeyIEUGPQLGXGRBDI-UHFFFAOYSA-N
XLogP2.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 3232108) is 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CCn1c(CCNS(=O)(=O)c2ccccc2Br)nnc1SC.
What is the InChIKey of 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is IEUGPQLGXGRBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S2/c1-3-18-12(16-17-13(18)21-2)8-9-15-22(19,20)11-7-5-4-6-10(11)14/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 405.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 3232108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).