9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane

C20H28F2N2O5S — CID 169161089

IUPAC9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CCOC2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C20H28F2N2O5S/c21-19(22)29-17-1-3-18(4-2-17)30(25,26)24-9-12-28-20(15-24)7-8-23(14-20)13-16-5-10-27-11-6-16/h1-4,16,19H,5-15H2
InChIKeyBEQAYOSAFDBUDK-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.18
Rot. Bonds6

About 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane

9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane (PubChem CID 169161089) has the molecular formula C20H28F2N2O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane
PubChem CID169161089
Molecular FormulaC20H28F2N2O5S
Molecular Weight446.52 g/mol
Exact Mass446.17
IUPAC Name9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CCOC2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C20H28F2N2O5S/c21-19(22)29-17-1-3-18(4-2-17)30(25,26)24-9-12-28-20(15-24)7-8-23(14-20)13-16-5-10-27-11-6-16/h1-4,16,19H,5-15H2
InChIKeyBEQAYOSAFDBUDK-UHFFFAOYSA-N
XLogP2.18
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane?
The IUPAC name of 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane (CID 169161089) is 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane is O=S(=O)(c1ccc(OC(F)F)cc1)N1CCOC2(CCN(CC3CCOCC3)C2)C1.
What is the InChIKey of 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane?
The InChIKey is BEQAYOSAFDBUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O5S/c21-19(22)29-17-1-3-18(4-2-17)30(25,26)24-9-12-28-20(15-24)7-8-23(14-20)13-16-5-10-27-11-6-16/h1-4,16,19H,5-15H2.
What are the key properties of 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane?
9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane has a molecular weight of 446.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 169161089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).