N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide

C25H25NO3S — CID 122188553

IUPACN-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide
SMILESO=S(=O)(NC1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccccc1
InChIInChI=1S/C25H25NO3S/c27-30(28,22-10-2-1-3-11-22)26-21-16-17-25(29-18-21)23-12-6-4-8-19(23)14-15-20-9-5-7-13-24(20)25/h1-13,21,26H,14-18H2
InChIKeyJRACUDIHSSXIGH-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.19
Rot. Bonds3

About N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide

N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide (PubChem CID 122188553) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide
PubChem CID122188553
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC NameN-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide
SMILESO=S(=O)(NC1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccccc1
InChIInChI=1S/C25H25NO3S/c27-30(28,22-10-2-1-3-11-22)26-21-16-17-25(29-18-21)23-12-6-4-8-19(23)14-15-20-9-5-7-13-24(20)25/h1-13,21,26H,14-18H2
InChIKeyJRACUDIHSSXIGH-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide?
The IUPAC name of N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide (CID 122188553) is N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide.
What is the SMILES notation for N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide?
The canonical SMILES for N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide is O=S(=O)(NC1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccccc1.
What is the InChIKey of N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide?
The InChIKey is JRACUDIHSSXIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c27-30(28,22-10-2-1-3-11-22)26-21-16-17-25(29-18-21)23-12-6-4-8-19(23)14-15-20-9-5-7-13-24(20)25/h1-13,21,26H,14-18H2.
What are the key properties of N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide?
N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide is sourced from PubChem (CID 122188553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).