1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C17H24IN5O2S — CID 111191243

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccccn1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-2-19-17(21-12-10-15-5-3-4-11-20-15)22-13-14-6-8-16(9-7-14)25(18,23)24;/h3-9,11H,2,10,12-13H2,1H3,(H2,18,23,24)(H2,19,21,22);1H
InChIKeyXSWWGXCIWCJAON-UHFFFAOYSA-N
MW489.38 g/mol
LogP1.64
Rot. Bonds7

About 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111191243) has the molecular formula C17H24IN5O2S and a molecular weight of 489.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111191243
Molecular FormulaC17H24IN5O2S
Molecular Weight489.38 g/mol
Exact Mass489.07
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccccn1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-2-19-17(21-12-10-15-5-3-4-11-20-15)22-13-14-6-8-16(9-7-14)25(18,23)24;/h3-9,11H,2,10,12-13H2,1H3,(H2,18,23,24)(H2,19,21,22);1H
InChIKeyXSWWGXCIWCJAON-UHFFFAOYSA-N
XLogP1.64
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192043
1-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192913
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110970313
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191622
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111191243) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccccn1.I.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XSWWGXCIWCJAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.HI/c1-2-19-17(21-12-10-15-5-3-4-11-20-15)22-13-14-6-8-16(9-7-14)25(18,23)24;/h3-9,11H,2,10,12-13H2,1H3,(H2,18,23,24)(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 489.38 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111191243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).