4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C19H20F2N2O5S2 — CID 16803321

IUPAC4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F2N2O5S2/c20-15-6-7-17(21)18(14-15)30(26,27)22-10-8-19(9-11-22)23(12-13-28-19)29(24,25)16-4-2-1-3-5-16/h1-7,14H,8-13H2
InChIKeyCPEWBIIJJXNRHV-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.17
Rot. Bonds4

About 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 16803321) has the molecular formula C19H20F2N2O5S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID16803321
Molecular FormulaC19H20F2N2O5S2
Molecular Weight458.51 g/mol
Exact Mass458.08
IUPAC Name4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F2N2O5S2/c20-15-6-7-17(21)18(14-15)30(26,27)22-10-8-19(9-11-22)23(12-13-28-19)29(24,25)16-4-2-1-3-5-16/h1-7,14H,8-13H2
InChIKeyCPEWBIIJJXNRHV-UHFFFAOYSA-N
XLogP2.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 16803321) is 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is CPEWBIIJJXNRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S2/c20-15-6-7-17(21)18(14-15)30(26,27)22-10-8-19(9-11-22)23(12-13-28-19)29(24,25)16-4-2-1-3-5-16/h1-7,14H,8-13H2.
What are the key properties of 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 458.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 16803321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).