1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H24IN7O2S — CID 111705462

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCc1ncnn1C.I
InChIInChI=1S/C15H23N7O2S.HI/c1-16-15(18-11-14-19-12-20-22(14)2)17-8-9-25(23,24)21-10-13-6-4-3-5-7-13;/h3-7,12,21H,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyNSQDVJQEZVTPNP-UHFFFAOYSA-N
MW493.38 g/mol
LogP0.22
Rot. Bonds8

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

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705462) has the molecular formula C15H24IN7O2S and a molecular weight of 493.38 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705462
Molecular FormulaC15H24IN7O2S
Molecular Weight493.38 g/mol
Exact Mass493.08
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCc1ncnn1C.I
InChIInChI=1S/C15H23N7O2S.HI/c1-16-15(18-11-14-19-12-20-22(14)2)17-8-9-25(23,24)21-10-13-6-4-3-5-7-13;/h3-7,12,21H,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyNSQDVJQEZVTPNP-UHFFFAOYSA-N
XLogP0.22
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706521
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
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-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698640
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938900
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705462) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCc1ncnn1C.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NSQDVJQEZVTPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2S.HI/c1-16-15(18-11-14-19-12-20-22(14)2)17-8-9-25(23,24)21-10-13-6-4-3-5-7-13;/h3-7,12,21H,8-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.38 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).