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

C16H20N6O3S — CID 159029635

IUPAC4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
SMILESCCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIInChI=1S/C16H20N6O3S/c1-4-12-15(23)22(3)13-9-18-16(20-14(13)21(12)2)19-10-5-7-11(8-6-10)26(17,24)25/h5-9,12H,4H2,1-3H3,(H2,17,24,25)(H,18,19,20)
InChIKeyJUSHLUFHADCANU-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.06
Rot. Bonds4

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

4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide (PubChem CID 159029635) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
PubChem CID159029635
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
SMILESCCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIInChI=1S/C16H20N6O3S/c1-4-12-15(23)22(3)13-9-18-16(20-14(13)21(12)2)19-10-5-7-11(8-6-10)26(17,24)25/h5-9,12H,4H2,1-3H3,(H2,17,24,25)(H,18,19,20)
InChIKeyJUSHLUFHADCANU-UHFFFAOYSA-N
XLogP1.06
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.06
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-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477932
4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 162477947
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 162477923
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
4-[[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]methyl]benzenesulfonamide
CID 146202280
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-[(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-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide (CID 159029635) is 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide is CCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C.
What is the InChIKey of 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
The InChIKey is JUSHLUFHADCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-4-12-15(23)22(3)13-9-18-16(20-14(13)21(12)2)19-10-5-7-11(8-6-10)26(17,24)25/h5-9,12H,4H2,1-3H3,(H2,17,24,25)(H,18,19,20).
What are the key properties of 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide?
4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 159029635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).