4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide

C20H20N6O3S — CID 162477922

IUPAC4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H20N6O3S/c1-25-16-12-22-20(23-14-8-10-15(11-9-14)30(21,28)29)24-18(16)26(2)17(19(25)27)13-6-4-3-5-7-13/h3-12,17H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyWBKPDOBQAFXAGB-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.02
Rot. Bonds4

About 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide

4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide (PubChem CID 162477922) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide
PubChem CID162477922
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H20N6O3S/c1-25-16-12-22-20(23-14-8-10-15(11-9-14)30(21,28)29)24-18(16)26(2)17(19(25)27)13-6-4-3-5-7-13/h3-12,17H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyWBKPDOBQAFXAGB-UHFFFAOYSA-N
XLogP2.02
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide (CID 162477922) is 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide is CN1C(=O)C(c2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide?
The InChIKey is WBKPDOBQAFXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-25-16-12-22-20(23-14-8-10-15(11-9-14)30(21,28)29)24-18(16)26(2)17(19(25)27)13-6-4-3-5-7-13/h3-12,17H,1-2H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide?
4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 162477922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).