4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

C22H32F2N2O5S — CID 169161001

IUPAC4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC1(C)CC(N2CCC3(CC2)CN(S(=O)(=O)c2ccc(OC(F)F)cc2)CCO3)CCO1
InChIInChI=1S/C22H32F2N2O5S/c1-21(2)15-17(7-13-29-21)25-10-8-22(9-11-25)16-26(12-14-30-22)32(27,28)19-5-3-18(4-6-19)31-20(23)24/h3-6,17,20H,7-16H2,1-2H3
InChIKeyLQUDLXWAVHPPLP-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 169161001) has the molecular formula C22H32F2N2O5S and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID169161001
Molecular FormulaC22H32F2N2O5S
Molecular Weight474.57 g/mol
Exact Mass474.20
IUPAC Name4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC1(C)CC(N2CCC3(CC2)CN(S(=O)(=O)c2ccc(OC(F)F)cc2)CCO3)CCO1
InChIInChI=1S/C22H32F2N2O5S/c1-21(2)15-17(7-13-29-21)25-10-8-22(9-11-25)16-26(12-14-30-22)32(27,28)19-5-3-18(4-6-19)31-20(23)24/h3-6,17,20H,7-16H2,1-2H3
InChIKeyLQUDLXWAVHPPLP-UHFFFAOYSA-N
XLogP3.10
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 169161001) is 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is CC1(C)CC(N2CCC3(CC2)CN(S(=O)(=O)c2ccc(OC(F)F)cc2)CCO3)CCO1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is LQUDLXWAVHPPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O5S/c1-21(2)15-17(7-13-29-21)25-10-8-22(9-11-25)16-26(12-14-30-22)32(27,28)19-5-3-18(4-6-19)31-20(23)24/h3-6,17,20H,7-16H2,1-2H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 474.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 169161001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).