N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide

C26H24F3NO4S — CID 122188555

IUPACN-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCOC2(C1)c1ccccc1CCc1ccccc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3NO4S/c27-26(28,29)34-21-11-13-22(14-12-21)35(31,32)30-20-15-16-33-25(17-20)23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)25/h1-8,11-14,20,30H,9-10,15-17H2
InChIKeyXVTGWVAMRRQJNM-UHFFFAOYSA-N
MW503.54 g/mol
LogP5.08
Rot. Bonds4

About N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide

N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122188555) has the molecular formula C26H24F3NO4S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122188555
Molecular FormulaC26H24F3NO4S
Molecular Weight503.54 g/mol
Exact Mass503.14
IUPAC NameN-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCOC2(C1)c1ccccc1CCc1ccccc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3NO4S/c27-26(28,29)34-21-11-13-22(14-12-21)35(31,32)30-20-15-16-33-25(17-20)23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)25/h1-8,11-14,20,30H,9-10,15-17H2
InChIKeyXVTGWVAMRRQJNM-UHFFFAOYSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide (CID 122188555) is N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCOC2(C1)c1ccccc1CCc1ccccc12)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XVTGWVAMRRQJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4S/c27-26(28,29)34-21-11-13-22(14-12-21)35(31,32)30-20-15-16-33-25(17-20)23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)25/h1-8,11-14,20,30H,9-10,15-17H2.
What are the key properties of N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide?
N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 503.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122188555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).