4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide

C13H14N4O3S — CID 137281914

IUPAC4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCS(=O)(=O)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1
InChIInChI=1S/C13H14N4O3S/c1-21(19,20)9-4-2-8(3-5-9)17-12(15)11-10(14)6-7-16-13(11)18/h2-7H,1H3,(H2,15,17)(H3,14,16,18)
InChIKeyLIYYRCQMCWQHNN-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.40
Rot. Bonds3

About 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide

4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281914) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281914
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCS(=O)(=O)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1
InChIInChI=1S/C13H14N4O3S/c1-21(19,20)9-4-2-8(3-5-9)17-12(15)11-10(14)6-7-16-13(11)18/h2-7H,1H3,(H2,15,17)(H3,14,16,18)
InChIKeyLIYYRCQMCWQHNN-UHFFFAOYSA-N
XLogP0.40
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(4-benzenesulfonyl-phenylamino)-3-hydroxy-N-isopropyl-isothiazole-4-carboxamidine
CID 44445409
4-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoyl-1H-pyrimidin-6-one
CID 136492235
(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)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282113
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
(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556325
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713103
[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
CID 144713248

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137281914) is 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide is CS(=O)(=O)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1.
What is the InChIKey of 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is LIYYRCQMCWQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-21(19,20)9-4-2-8(3-5-9)17-12(15)11-10(14)6-7-16-13(11)18/h2-7H,1H3,(H2,15,17)(H3,14,16,18).
What are the key properties of 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 306.35 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).