[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium

C20H27FN5O3S+ — CID 144713248

IUPAC[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
SMILESCN(C)S(=O)(=O)c1ccc(/[NH+]=C(\N)c2c(NC3CCCCC3F)cc[nH]c2=O)cc1
InChIInChI=1S/C20H26FN5O3S/c1-26(2)30(28,29)14-9-7-13(8-10-14)24-19(22)18-17(11-12-23-20(18)27)25-16-6-4-3-5-15(16)21/h7-12,15-16H,3-6H2,1-2H3,(H2,22,24)(H2,23,25,27)/p+1
InChIKeyHXSFZXZWMAOQPL-UHFFFAOYSA-O
MW436.53 g/mol
LogP0.44
Rot. Bonds6

About [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium

[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium (PubChem CID 144713248) has the molecular formula C20H27FN5O3S+ and a molecular weight of 436.53 g/mol. Its IUPAC name is [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium.

Molecular Properties

Compound Name[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
PubChem CID144713248
Molecular FormulaC20H27FN5O3S+
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
SMILESCN(C)S(=O)(=O)c1ccc(/[NH+]=C(\N)c2c(NC3CCCCC3F)cc[nH]c2=O)cc1
InChIInChI=1S/C20H26FN5O3S/c1-26(2)30(28,29)14-9-7-13(8-10-14)24-19(22)18-17(11-12-23-20(18)27)25-16-6-4-3-5-15(16)21/h7-12,15-16H,3-6H2,1-2H3,(H2,22,24)(H2,23,25,27)/p+1
InChIKeyHXSFZXZWMAOQPL-UHFFFAOYSA-O
XLogP0.44
TPSA122.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide
CID 2514781
N,N-dimethyl-4-[(2-oxo-3,6-dihydropyrrolo[3,2-f]quinolin-1-yl)methylideneamino]benzenesulfonamide
CID 135950091
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176674
(E)-3-[[(2S)-5-(2-methylsulfonylethylamino)heptan-2-yl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176705
(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176809
(E)-3-[[4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176818
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282115
tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288510
4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288564
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288642
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
CID 137310250

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium?
The IUPAC name of [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium (CID 144713248) is [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium.
What is the SMILES notation for [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium?
The canonical SMILES for [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium is CN(C)S(=O)(=O)c1ccc(/[NH+]=C(\N)c2c(NC3CCCCC3F)cc[nH]c2=O)cc1.
What is the InChIKey of [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium?
The InChIKey is HXSFZXZWMAOQPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26FN5O3S/c1-26(2)30(28,29)14-9-7-13(8-10-14)24-19(22)18-17(11-12-23-20(18)27)25-16-6-4-3-5-15(16)21/h7-12,15-16H,3-6H2,1-2H3,(H2,22,24)(H2,23,25,27)/p+1.
What are the key properties of [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium?
[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium has a molecular weight of 436.53 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium is sourced from PubChem (CID 144713248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).