1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H26IN5O2S — CID 110967983

IUPAC1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCNS(=O)(=O)c1ccc(C)cc1.I
InChIInChI=1S/C18H25N5O2S.HI/c1-3-19-18(22-14-16-6-4-5-11-20-16)21-12-13-23-26(24,25)17-9-7-15(2)8-10-17;/h4-11,23H,3,12-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyLYEXCSUUPUKINA-UHFFFAOYSA-N
MW503.41 g/mol
LogP2.04
Rot. Bonds8

About 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110967983) has the molecular formula C18H26IN5O2S and a molecular weight of 503.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110967983
Molecular FormulaC18H26IN5O2S
Molecular Weight503.41 g/mol
Exact Mass503.09
IUPAC Name1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCNS(=O)(=O)c1ccc(C)cc1.I
InChIInChI=1S/C18H25N5O2S.HI/c1-3-19-18(22-14-16-6-4-5-11-20-16)21-12-13-23-26(24,25)17-9-7-15(2)8-10-17;/h4-11,23H,3,12-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyLYEXCSUUPUKINA-UHFFFAOYSA-N
XLogP2.04
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111880668
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523374
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111865091
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473154
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826235
1-[2-(diethylamino)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969393
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635344
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110967983) is 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCNS(=O)(=O)c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LYEXCSUUPUKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.HI/c1-3-19-18(22-14-16-6-4-5-11-20-16)21-12-13-23-26(24,25)17-9-7-15(2)8-10-17;/h4-11,23H,3,12-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110967983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).