1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H25IN4O2S — CID 110927853

IUPAC1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C19H24N4O2S.HI/c20-19(22-17-9-3-1-4-10-17)21-15-16-8-7-11-18(14-16)26(24,25)23-12-5-2-6-13-23;/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H3,20,21,22);1H
InChIKeyCEFXLCLOFUAWFW-UHFFFAOYSA-N
MW500.41 g/mol
LogP3.41
Rot. Bonds5

About 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110927853) has the molecular formula C19H25IN4O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID110927853
Molecular FormulaC19H25IN4O2S
Molecular Weight500.41 g/mol
Exact Mass500.07
IUPAC Name1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C19H24N4O2S.HI/c20-19(22-17-9-3-1-4-10-17)21-15-16-8-7-11-18(14-16)26(24,25)23-12-5-2-6-13-23;/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H3,20,21,22);1H
InChIKeyCEFXLCLOFUAWFW-UHFFFAOYSA-N
XLogP3.41
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111600047
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110926046
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylguanidine
CID 110915327
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
2-benzyl-1-phenylguanidine
CID 12910062
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
1-cyclohexyl-3-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110958336
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 110927853) is 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CEFXLCLOFUAWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.HI/c20-19(22-17-9-3-1-4-10-17)21-15-16-8-7-11-18(14-16)26(24,25)23-12-5-2-6-13-23;/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H3,20,21,22);1H.
What are the key properties of 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110927853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).