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

C20H20N6O3S — CID 162477908

IUPAC4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)[C@@H](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)/t17-/m1/s1
InChIKeyWBKPDOBQAFXAGB-QGZVFWFLSA-N
MW424.49 g/mol
LogP2.02
Rot. Bonds4

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

4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477908) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477908
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)[C@@H](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)/t17-/m1/s1
InChIKeyWBKPDOBQAFXAGB-QGZVFWFLSA-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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Related Compounds

4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477932
4-[[(7S)-7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477915
4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 159029635
4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 162477923
4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 162477947
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986
4-[[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]methyl]benzenesulfonamide
CID 146202280
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 158921559
4-[[5-bromo-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751569
4-[[8-[[benzyl(methyl)amino]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102376

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477908) is 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide is CN1C(=O)[C@@H](c2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is WBKPDOBQAFXAGB-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of 4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[(7R)-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-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).