2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

C15H22F3N3O3S — CID 128775403

IUPAC2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCc1nc(S(=O)(=O)N2CCC(C(F)(F)F)C3(CCOCC3)C2)cn1C
InChIInChI=1S/C15H22F3N3O3S/c1-11-19-13(9-20(11)2)25(22,23)21-6-3-12(15(16,17)18)14(10-21)4-7-24-8-5-14/h9,12H,3-8,10H2,1-2H3
InChIKeyNCXSNFWQVKIVLC-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.10
Rot. Bonds2

About 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (PubChem CID 128775403) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
PubChem CID128775403
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Name2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCc1nc(S(=O)(=O)N2CCC(C(F)(F)F)C3(CCOCC3)C2)cn1C
InChIInChI=1S/C15H22F3N3O3S/c1-11-19-13(9-20(11)2)25(22,23)21-6-3-12(15(16,17)18)14(10-21)4-7-24-8-5-14/h9,12H,3-8,10H2,1-2H3
InChIKeyNCXSNFWQVKIVLC-UHFFFAOYSA-N
XLogP2.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The IUPAC name of 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (CID 128775403) is 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is Cc1nc(S(=O)(=O)N2CCC(C(F)(F)F)C3(CCOCC3)C2)cn1C.
What is the InChIKey of 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The InChIKey is NCXSNFWQVKIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S/c1-11-19-13(9-20(11)2)25(22,23)21-6-3-12(15(16,17)18)14(10-21)4-7-24-8-5-14/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane has a molecular weight of 381.42 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is sourced from PubChem (CID 128775403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).