4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide

C17H24N6O2S — CID 112955931

IUPAC4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2cnnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H24N6O2S/c18-26(24,25)15-7-5-14(6-8-15)9-10-19-16-13-20-22-17(21-16)23-11-3-1-2-4-12-23/h5-8,13H,1-4,9-12H2,(H2,18,24,25)(H,19,21,22)
InChIKeyYEZYMEZMISQSPB-UHFFFAOYSA-N
MW376.49 g/mol
LogP1.55
Rot. Bonds6

About 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide

4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide (PubChem CID 112955931) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
PubChem CID112955931
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2cnnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H24N6O2S/c18-26(24,25)15-7-5-14(6-8-15)9-10-19-16-13-20-22-17(21-16)23-11-3-1-2-4-12-23/h5-8,13H,1-4,9-12H2,(H2,18,24,25)(H,19,21,22)
InChIKeyYEZYMEZMISQSPB-UHFFFAOYSA-N
XLogP1.55
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922508
N-(2-phenylethyl)-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941265
4-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 112856046
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280
N-[2-(cyclohexen-1-yl)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112941997
4-[2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112913985
4-[2-[(6-piperidin-1-ylsulfonylquinoxalin-2-yl)amino]ethyl]benzenesulfonamide
CID 45499421
N-(3-methylbutyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942066
4-[2-[[3-(N-ethylanilino)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
CID 112955946
4-[2-[[5-(butan-2-ylamino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide
CID 112940702
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
4-[2-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112896861

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide (CID 112955931) is 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2cnnc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is YEZYMEZMISQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S/c18-26(24,25)15-7-5-14(6-8-15)9-10-19-16-13-20-22-17(21-16)23-11-3-1-2-4-12-23/h5-8,13H,1-4,9-12H2,(H2,18,24,25)(H,19,21,22).
What are the key properties of 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 376.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 112955931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).