2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid

C23H21NO5S — CID 166491618

IUPAC2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid
SMILESO=C(c1ccccc1S(=O)(=O)O)c1ccc2c3c4c(cc2c1O)CCCN4CCC3
InChIInChI=1S/C23H21NO5S/c25-22(17-6-1-2-8-20(17)30(27,28)29)18-10-9-15-16-7-4-12-24-11-3-5-14(21(16)24)13-19(15)23(18)26/h1-2,6,8-10,13,26H,3-5,7,11-12H2,(H,27,28,29)
InChIKeySFPJBYZNSUWEKV-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.72
Rot. Bonds3

About 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid

2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid (PubChem CID 166491618) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid
PubChem CID166491618
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid
SMILESO=C(c1ccccc1S(=O)(=O)O)c1ccc2c3c4c(cc2c1O)CCCN4CCC3
InChIInChI=1S/C23H21NO5S/c25-22(17-6-1-2-8-20(17)30(27,28)29)18-10-9-15-16-7-4-12-24-11-3-5-14(21(16)24)13-19(15)23(18)26/h1-2,6,8-10,13,26H,3-5,7,11-12H2,(H,27,28,29)
InChIKeySFPJBYZNSUWEKV-UHFFFAOYSA-N
XLogP3.72
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid?
The IUPAC name of 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid (CID 166491618) is 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid.
What is the SMILES notation for 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid?
The canonical SMILES for 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid is O=C(c1ccccc1S(=O)(=O)O)c1ccc2c3c4c(cc2c1O)CCCN4CCC3.
What is the InChIKey of 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid?
The InChIKey is SFPJBYZNSUWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c25-22(17-6-1-2-8-20(17)30(27,28)29)18-10-9-15-16-7-4-12-24-11-3-5-14(21(16)24)13-19(15)23(18)26/h1-2,6,8-10,13,26H,3-5,7,11-12H2,(H,27,28,29).
What are the key properties of 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid?
2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid has a molecular weight of 423.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid is sourced from PubChem (CID 166491618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).