6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide

C25H27N3O3S — CID 4825807

IUPAC6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc3c4c2CCCN4CCC3)nc1
InChIInChI=1S/C25H27N3O3S/c1-2-28(20-9-4-3-5-10-20)32(29,30)21-13-15-24(26-18-21)31-23-14-12-19-8-6-16-27-17-7-11-22(23)25(19)27/h3-5,9-10,12-15,18H,2,6-8,11,16-17H2,1H3
InChIKeyXIFYXPPDGZFOAB-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.79
Rot. Bonds6

About 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide

6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide (PubChem CID 4825807) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide
PubChem CID4825807
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc3c4c2CCCN4CCC3)nc1
InChIInChI=1S/C25H27N3O3S/c1-2-28(20-9-4-3-5-10-20)32(29,30)21-13-15-24(26-18-21)31-23-14-12-19-8-6-16-27-17-7-11-22(23)25(19)27/h3-5,9-10,12-15,18H,2,6-8,11,16-17H2,1H3
InChIKeyXIFYXPPDGZFOAB-UHFFFAOYSA-N
XLogP4.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide (CID 4825807) is 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc3c4c2CCCN4CCC3)nc1.
What is the InChIKey of 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is XIFYXPPDGZFOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-28(20-9-4-3-5-10-20)32(29,30)21-13-15-24(26-18-21)31-23-14-12-19-8-6-16-27-17-7-11-22(23)25(19)27/h3-5,9-10,12-15,18H,2,6-8,11,16-17H2,1H3.
What are the key properties of 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide?
6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 449.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-N-ethyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 4825807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).