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

C21H22N6O4S — CID 162477935

IUPAC4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCOc1cccc(C2C(=O)N(C)c3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3N2C)c1
InChIInChI=1S/C21H22N6O4S/c1-26-17-12-23-21(24-14-7-9-16(10-8-14)32(22,29)30)25-19(17)27(2)18(20(26)28)13-5-4-6-15(11-13)31-3/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKeyPCPSRBYCXQVKDB-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.03
Rot. Bonds5

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

4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477935) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477935
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCOc1cccc(C2C(=O)N(C)c3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3N2C)c1
InChIInChI=1S/C21H22N6O4S/c1-26-17-12-23-21(24-14-7-9-16(10-8-14)32(22,29)30)25-19(17)27(2)18(20(26)28)13-5-4-6-15(11-13)31-3/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKeyPCPSRBYCXQVKDB-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-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477935) is 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is COc1cccc(C2C(=O)N(C)c3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3N2C)c1.
What is the InChIKey of 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is PCPSRBYCXQVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-26-17-12-23-21(24-14-7-9-16(10-8-14)32(22,29)30)25-19(17)27(2)18(20(26)28)13-5-4-6-15(11-13)31-3/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 4-[[7-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[7-(3-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-(3-methoxyphenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).