1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C14H21N7O2S — CID 111706521

IUPAC1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCc1ncnn1C
InChIInChI=1S/C14H21N7O2S/c1-15-14(17-10-13-18-11-19-21(13)2)16-8-9-20-24(22,23)12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H2,15,16,17)
InChIKeyYVXZLVCEHJBVID-UHFFFAOYSA-N
MW351.44 g/mol
LogP-0.54
Rot. Bonds7

About 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706521) has the molecular formula C14H21N7O2S and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706521
Molecular FormulaC14H21N7O2S
Molecular Weight351.44 g/mol
Exact Mass351.15
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCc1ncnn1C
InChIInChI=1S/C14H21N7O2S/c1-15-14(17-10-13-18-11-19-21(13)2)16-8-9-20-24(22,23)12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H2,15,16,17)
InChIKeyYVXZLVCEHJBVID-UHFFFAOYSA-N
XLogP-0.54
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705050
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955706
N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705462
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522203
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706857
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707395
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636
1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891442
1-[2-(2,6-dichlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706521) is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCCNS(=O)(=O)c1ccccc1)NCc1ncnn1C.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is YVXZLVCEHJBVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2S/c1-15-14(17-10-13-18-11-19-21(13)2)16-8-9-20-24(22,23)12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 351.44 g/mol, XLogP of -0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).