4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C24H31IN4O2S — CID 109414242

IUPAC4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C24H30N4O2S.HI/c1-25-24(28-15-13-20(14-16-28)17-19-5-3-2-4-6-19)26-18-21-7-11-23(12-8-21)31(29,30)27-22-9-10-22;/h2-8,11-12,17,22,27H,9-10,13-16,18H2,1H3,(H,25,26);1H
InChIKeyRINFSGBFANBVEF-UHFFFAOYSA-N
MW566.51 g/mol
LogP4.00
Rot. Bonds6

About 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109414242) has the molecular formula C24H31IN4O2S and a molecular weight of 566.51 g/mol. Its IUPAC name is 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109414242
Molecular FormulaC24H31IN4O2S
Molecular Weight566.51 g/mol
Exact Mass566.12
IUPAC Name4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C24H30N4O2S.HI/c1-25-24(28-15-13-20(14-16-28)17-19-5-3-2-4-6-19)26-18-21-7-11-23(12-8-21)31(29,30)27-22-9-10-22;/h2-8,11-12,17,22,27H,9-10,13-16,18H2,1H3,(H,25,26);1H
InChIKeyRINFSGBFANBVEF-UHFFFAOYSA-N
XLogP4.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 54.00
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

N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723019
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109414678
4-benzylidene-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 109415517
4-benzylidene-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414828
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843
4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414303
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
4-benzylidene-N-(furan-2-ylmethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414514
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 109414242) is 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is RINFSGBFANBVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S.HI/c1-25-24(28-15-13-20(14-16-28)17-19-5-3-2-4-6-19)26-18-21-7-11-23(12-8-21)31(29,30)27-22-9-10-22;/h2-8,11-12,17,22,27H,9-10,13-16,18H2,1H3,(H,25,26);1H.
What are the key properties of 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 566.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).