5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid

C22H26N6O4S — CID 169376902

IUPAC5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
SMILESCC(=O)Nc1ccc(-c2ccc(N3C(N)=NC(N)=NC34CCCCC4)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C22H26N6O4S/c1-14(29)25-17-8-5-15(6-9-17)16-7-10-18(19(13-16)33(30,31)32)28-21(24)26-20(23)27-22(28)11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,25,29)(H,30,31,32)(H4,23,24,26,27)
InChIKeyOGNJJWAKACQIOX-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.67
Rot. Bonds4

About 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid

5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid (PubChem CID 169376902) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
PubChem CID169376902
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
SMILESCC(=O)Nc1ccc(-c2ccc(N3C(N)=NC(N)=NC34CCCCC4)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C22H26N6O4S/c1-14(29)25-17-8-5-15(6-9-17)16-7-10-18(19(13-16)33(30,31)32)28-21(24)26-20(23)27-22(28)11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,25,29)(H,30,31,32)(H4,23,24,26,27)
InChIKeyOGNJJWAKACQIOX-UHFFFAOYSA-N
XLogP2.67
TPSA163.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
The IUPAC name of 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid (CID 169376902) is 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid.
What is the SMILES notation for 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
The canonical SMILES for 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid is CC(=O)Nc1ccc(-c2ccc(N3C(N)=NC(N)=NC34CCCCC4)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
The InChIKey is OGNJJWAKACQIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-14(29)25-17-8-5-15(6-9-17)16-7-10-18(19(13-16)33(30,31)32)28-21(24)26-20(23)27-22(28)11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,25,29)(H,30,31,32)(H4,23,24,26,27).
What are the key properties of 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid has a molecular weight of 470.56 g/mol, XLogP of 2.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidophenyl)-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid is sourced from PubChem (CID 169376902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).