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

C21H19F3N6O3S — CID 162477945

IUPAC4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2C(F)(F)F)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C21H19F3N6O3S/c1-29-16-11-26-20(27-12-7-9-13(10-8-12)34(25,32)33)28-18(16)30(2)17(19(29)31)14-5-3-4-6-15(14)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28)
InChIKeyLOHZOWJISISYNP-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.04
Rot. Bonds4

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

4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477945) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477945
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2C(F)(F)F)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C21H19F3N6O3S/c1-29-16-11-26-20(27-12-7-9-13(10-8-12)34(25,32)33)28-18(16)30(2)17(19(29)31)14-5-3-4-6-15(14)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28)
InChIKeyLOHZOWJISISYNP-UHFFFAOYSA-N
XLogP3.04
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.04
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-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477945) is 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide is CN1C(=O)C(c2ccccc2C(F)(F)F)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is LOHZOWJISISYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c1-29-16-11-26-20(27-12-7-9-13(10-8-12)34(25,32)33)28-18(16)30(2)17(19(29)31)14-5-3-4-6-15(14)21(22,23)24/h3-11,17H,1-2H3,(H2,25,32,33)(H,26,27,28).
What are the key properties of 4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[5,8-dimethyl-6-oxo-7-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 492.48 g/mol, XLogP of 3.04, 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-[2-(trifluoromethyl)phenyl]-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).