3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide

C21H26N6O4S2 — CID 169376910

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C21H26N6O4S2/c1-14-5-7-15(8-6-14)32(28,29)18-10-9-16(33(24,30)31)13-17(18)27-20(23)25-19(22)26-21(27)11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H2,24,30,31)(H4,22,23,25,26)
InChIKeyZQTKNNJDYKTRAU-UHFFFAOYSA-N
MW490.61 g/mol
LogP1.59
Rot. Bonds4

About 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 169376910) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID169376910
Molecular FormulaC21H26N6O4S2
Molecular Weight490.61 g/mol
Exact Mass490.15
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C21H26N6O4S2/c1-14-5-7-15(8-6-14)32(28,29)18-10-9-16(33(24,30)31)13-17(18)27-20(23)25-19(22)26-21(27)11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H2,24,30,31)(H4,22,23,25,26)
InChIKeyZQTKNNJDYKTRAU-UHFFFAOYSA-N
XLogP1.59
TPSA174.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 169376910) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2N2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is ZQTKNNJDYKTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-14-5-7-15(8-6-14)32(28,29)18-10-9-16(33(24,30)31)13-17(18)27-20(23)25-19(22)26-21(27)11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H2,24,30,31)(H4,22,23,25,26).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 490.61 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 169376910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).