4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C22H28N6O4S — CID 136950755

IUPAC4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCOCCNS(=O)(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)cc1
InChIInChI=1S/C22H28N6O4S/c1-32-13-12-26-33(30,31)17-8-6-16(7-9-17)27-21(24)20-19(10-11-25-22(20)29)28-18-5-3-2-4-15(18)14-23/h6-11,15,18,26H,2-5,12-13H2,1H3,(H2,24,27)(H2,25,28,29)/t15-,18+/m1/s1
InChIKeyUFXFZVCIVGLLMY-QAPCUYQASA-N
MW472.57 g/mol
LogP1.83
Rot. Bonds9

About 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136950755) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136950755
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCOCCNS(=O)(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)cc1
InChIInChI=1S/C22H28N6O4S/c1-32-13-12-26-33(30,31)17-8-6-16(7-9-17)27-21(24)20-19(10-11-25-22(20)29)28-18-5-3-2-4-15(18)14-23/h6-11,15,18,26H,2-5,12-13H2,1H3,(H2,24,27)(H2,25,28,29)/t15-,18+/m1/s1
InChIKeyUFXFZVCIVGLLMY-QAPCUYQASA-N
XLogP1.83
TPSA162.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136950755) is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is COCCNS(=O)(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)cc1.
What is the InChIKey of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is UFXFZVCIVGLLMY-QAPCUYQASA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-32-13-12-26-33(30,31)17-8-6-16(7-9-17)27-21(24)20-19(10-11-25-22(20)29)28-18-5-3-2-4-15(18)14-23/h6-11,15,18,26H,2-5,12-13H2,1H3,(H2,24,27)(H2,25,28,29)/t15-,18+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 472.57 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(2-methoxyethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136950755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).