4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C17H26N6O2S — CID 72837675

IUPAC4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCCc1nc(CCN2CCN(C)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H26N6O2S/c1-3-16-19-17(8-9-22-12-10-21(2)11-13-22)23(20-16)14-4-6-15(7-5-14)26(18,24)25/h4-7H,3,8-13H2,1-2H3,(H2,18,24,25)
InChIKeyGETJGGJCSOXQTK-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.27
Rot. Bonds6

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

4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 72837675) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID72837675
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCCc1nc(CCN2CCN(C)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H26N6O2S/c1-3-16-19-17(8-9-22-12-10-21(2)11-13-22)23(20-16)14-4-6-15(7-5-14)26(18,24)25/h4-7H,3,8-13H2,1-2H3,(H2,18,24,25)
InChIKeyGETJGGJCSOXQTK-UHFFFAOYSA-N
XLogP0.27
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 72837675) is 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide is CCc1nc(CCN2CCN(C)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is GETJGGJCSOXQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-3-16-19-17(8-9-22-12-10-21(2)11-13-22)23(20-16)14-4-6-15(7-5-14)26(18,24)25/h4-7H,3,8-13H2,1-2H3,(H2,18,24,25).
What are the key properties of 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 72837675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).