6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide

C17H19N5O3S — CID 136662717

IUPAC6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2cc3c4c(c2O)CCCN4CCC3)nc1
InChIInChI=1S/C17H19N5O3S/c18-26(24,25)12-5-6-15(19-10-12)21-20-14-9-11-3-1-7-22-8-2-4-13(16(11)22)17(14)23/h5-6,9-10,23H,1-4,7-8H2,(H2,18,24,25)/b21-20+
InChIKeyPTMNEBOWWGFIRN-QZQOTICOSA-N
MW373.44 g/mol
LogP2.55
Rot. Bonds3

About 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide

6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide (PubChem CID 136662717) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide
PubChem CID136662717
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2cc3c4c(c2O)CCCN4CCC3)nc1
InChIInChI=1S/C17H19N5O3S/c18-26(24,25)12-5-6-15(19-10-12)21-20-14-9-11-3-1-7-22-8-2-4-13(16(11)22)17(14)23/h5-6,9-10,23H,1-4,7-8H2,(H2,18,24,25)/b21-20+
InChIKeyPTMNEBOWWGFIRN-QZQOTICOSA-N
XLogP2.55
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide (CID 136662717) is 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(/N=N/c2cc3c4c(c2O)CCCN4CCC3)nc1.
What is the InChIKey of 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide?
The InChIKey is PTMNEBOWWGFIRN-QZQOTICOSA-N. The full InChI is InChI=1S/C17H19N5O3S/c18-26(24,25)12-5-6-15(19-10-12)21-20-14-9-11-3-1-7-22-8-2-4-13(16(11)22)17(14)23/h5-6,9-10,23H,1-4,7-8H2,(H2,18,24,25)/b21-20+.
What are the key properties of 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide?
6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide has a molecular weight of 373.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 136662717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).