4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

C20H19FN6O3S — CID 162477910

IUPAC4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2cccc(F)c2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H19FN6O3S/c1-26-16-11-23-20(24-14-6-8-15(9-7-14)31(22,29)30)25-18(16)27(2)17(19(26)28)12-4-3-5-13(21)10-12/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)
InChIKeyCTOWPNFHOQGQNY-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.16
Rot. Bonds4

About 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477910) has the molecular formula C20H19FN6O3S and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477910
Molecular FormulaC20H19FN6O3S
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Name4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2cccc(F)c2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H19FN6O3S/c1-26-16-11-23-20(24-14-6-8-15(9-7-14)31(22,29)30)25-18(16)27(2)17(19(26)28)12-4-3-5-13(21)10-12/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)
InChIKeyCTOWPNFHOQGQNY-UHFFFAOYSA-N
XLogP2.16
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477910) is 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is CN1C(=O)C(c2cccc(F)c2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is CTOWPNFHOQGQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S/c1-26-16-11-23-20(24-14-6-8-15(9-7-14)31(22,29)30)25-18(16)27(2)17(19(26)28)12-4-3-5-13(21)10-12/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 442.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).