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

C20H19ClN6O3S — CID 162477932

IUPAC4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2Cl)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H19ClN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)
InChIKeyMSKWVVGIBUYRIL-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.67
Rot. Bonds4

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

4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477932) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477932
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2Cl)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H19ClN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)
InChIKeyMSKWVVGIBUYRIL-UHFFFAOYSA-N
XLogP2.67
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477908
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
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59852010
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-[[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]methyl]benzenesulfonamide
CID 146202280
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 58154158

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477932) is 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is CN1C(=O)C(c2ccccc2Cl)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is MSKWVVGIBUYRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 458.93 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).