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

C21H22N6O4S — CID 162477902

IUPAC4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIInChI=1S/C21H22N6O4S/c1-26-16-12-23-21(24-13-8-10-14(11-9-13)32(22,29)30)25-19(16)27(2)18(20(26)28)15-6-4-5-7-17(15)31-3/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKeyDJJPACQAMNWGMF-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.03
Rot. Bonds5

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

4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477902) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477902
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIInChI=1S/C21H22N6O4S/c1-26-16-12-23-21(24-13-8-10-14(11-9-13)32(22,29)30)25-19(16)27(2)18(20(26)28)15-6-4-5-7-17(15)31-3/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKeyDJJPACQAMNWGMF-UHFFFAOYSA-N
XLogP2.03
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477902) is 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is COc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C.
What is the InChIKey of 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is DJJPACQAMNWGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-26-16-12-23-21(24-13-8-10-14(11-9-13)32(22,29)30)25-19(16)27(2)18(20(26)28)15-6-4-5-7-17(15)31-3/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).