1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C16H29IN4O2S — CID 111129152

IUPAC1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-3-5-6-12-19-16(18-4-2)20-13-11-14-7-9-15(10-8-14)23(17,21)22;/h7-10H,3-6,11-13H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyLKSFHWLETKLNLX-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.24
Rot. Bonds9

About 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111129152) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111129152
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-3-5-6-12-19-16(18-4-2)20-13-11-14-7-9-15(10-8-14)23(17,21)22;/h7-10H,3-6,11-13H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyLKSFHWLETKLNLX-UHFFFAOYSA-N
XLogP2.24
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111628813
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111609031
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111351517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111129152) is 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCCCC/N=C(\NCC)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is LKSFHWLETKLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-3-5-6-12-19-16(18-4-2)20-13-11-14-7-9-15(10-8-14)23(17,21)22;/h7-10H,3-6,11-13H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111129152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).