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

C21H22N6O3S — CID 152913518

IUPAC4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C(Cc2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C21H22N6O3S/c1-26-17(12-14-6-4-3-5-7-14)20(28)27(2)18-13-23-21(25-19(18)26)24-15-8-10-16(11-9-15)31(22,29)30/h3-11,13,17H,12H2,1-2H3,(H2,22,29,30)(H,23,24,25)
InChIKeyUHRBGPCLRYHQHV-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.89
Rot. Bonds5

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

4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide (PubChem CID 152913518) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
PubChem CID152913518
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
SMILESCN1C(=O)C(Cc2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C21H22N6O3S/c1-26-17(12-14-6-4-3-5-7-14)20(28)27(2)18-13-23-21(25-19(18)26)24-15-8-10-16(11-9-15)31(22,29)30/h3-11,13,17H,12H2,1-2H3,(H2,22,29,30)(H,23,24,25)
InChIKeyUHRBGPCLRYHQHV-UHFFFAOYSA-N
XLogP1.89
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide (CID 152913518) is 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide is CN1C(=O)C(Cc2ccccc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
The InChIKey is UHRBGPCLRYHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-26-17(12-14-6-4-3-5-7-14)20(28)27(2)18-13-23-21(25-19(18)26)24-15-8-10-16(11-9-15)31(22,29)30/h3-11,13,17H,12H2,1-2H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 152913518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).