2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide

C20H24N6O3S — CID 169376904

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide
SMILESNC1=NC2(CCCCC2)N(c2ccccc2S(=O)(=O)Nc2ccc(O)cc2)C(N)=N1
InChIInChI=1S/C20H24N6O3S/c21-18-23-19(22)26(20(24-18)12-4-1-5-13-20)16-6-2-3-7-17(16)30(28,29)25-14-8-10-15(27)11-9-14/h2-3,6-11,25,27H,1,4-5,12-13H2,(H4,21,22,23,24)
InChIKeyWSKRYLBZCUJBLM-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.30
Rot. Bonds4

About 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide (PubChem CID 169376904) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide
PubChem CID169376904
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide
SMILESNC1=NC2(CCCCC2)N(c2ccccc2S(=O)(=O)Nc2ccc(O)cc2)C(N)=N1
InChIInChI=1S/C20H24N6O3S/c21-18-23-19(22)26(20(24-18)12-4-1-5-13-20)16-6-2-3-7-17(16)30(28,29)25-14-8-10-15(27)11-9-14/h2-3,6-11,25,27H,1,4-5,12-13H2,(H4,21,22,23,24)
InChIKeyWSKRYLBZCUJBLM-UHFFFAOYSA-N
XLogP2.30
TPSA146.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide (CID 169376904) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide is NC1=NC2(CCCCC2)N(c2ccccc2S(=O)(=O)Nc2ccc(O)cc2)C(N)=N1.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide?
The InChIKey is WSKRYLBZCUJBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c21-18-23-19(22)26(20(24-18)12-4-1-5-13-20)16-6-2-3-7-17(16)30(28,29)25-14-8-10-15(27)11-9-14/h2-3,6-11,25,27H,1,4-5,12-13H2,(H4,21,22,23,24).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 169376904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).