4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C12H14N4O4S — CID 17134

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IUPAC4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIInChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeyPJSFRIWCGOHTNF-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.88
Rot. Bonds5

About 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 17134) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID17134
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIInChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeyPJSFRIWCGOHTNF-UHFFFAOYSA-N
XLogP0.88
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
CID 170923254
N-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]piperidine-1-sulfonamide
CID 133083516
4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;chloroform
CID 68857071
4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;ethanol
CID 68855747
N-(5,6-dimethoxypyrimidin-4-yl)-4-(5-formylfuran-2-yl)benzenesulfonamide
CID 169336208
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 169331614
N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine
CID 118374959
4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 135506880
dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645847
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
CID 135426892
4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
CID 45052589
4-aminobenzenesulfonamide;4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
CID 174885435

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 17134) is 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC.
What is the InChIKey of 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is PJSFRIWCGOHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16).
What are the key properties of 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 17134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).