1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide

C19H31IN4O2S — CID 111209457

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-20-19(21-13-12-17-8-4-2-5-9-17)22-14-15-26(24,25)23-16-18-10-6-3-7-11-18;/h3,6-8,10-11,23H,2,4-5,9,12-16H2,1H3,(H2,20,21,22);1H
InChIKeyXEGWVEOPQPTJEP-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.78
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111209457) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111209457
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-20-19(21-13-12-17-8-4-2-5-9-17)22-14-15-26(24,25)23-16-18-10-6-3-7-11-18;/h3,6-8,10-11,23H,2,4-5,9,12-16H2,1H3,(H2,20,21,22);1H
InChIKeyXEGWVEOPQPTJEP-UHFFFAOYSA-N
XLogP2.78
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111208497
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353681
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394898
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111208688
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111780668
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
1-[2-(benzylsulfamoyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111209457) is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is XEGWVEOPQPTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-20-19(21-13-12-17-8-4-2-5-9-17)22-14-15-26(24,25)23-16-18-10-6-3-7-11-18;/h3,6-8,10-11,23H,2,4-5,9,12-16H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111209457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).