9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane

C14H17F2NO4S — CID 133479252

IUPAC9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1N1CCOC2(CCOC2)C1)C(F)F
InChIInChI=1S/C14H17F2NO4S/c15-13(16)22(18,19)12-4-2-1-3-11(12)17-6-8-21-14(9-17)5-7-20-10-14/h1-4,13H,5-10H2
InChIKeyPAAWKAGPCYDIJU-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.68
Rot. Bonds3

About 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane

9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 133479252) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID133479252
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1N1CCOC2(CCOC2)C1)C(F)F
InChIInChI=1S/C14H17F2NO4S/c15-13(16)22(18,19)12-4-2-1-3-11(12)17-6-8-21-14(9-17)5-7-20-10-14/h1-4,13H,5-10H2
InChIKeyPAAWKAGPCYDIJU-UHFFFAOYSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479098
1-[1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidin-3-yl]-N-methylmethanamine
CID 106321956
9-pyridin-2-yl-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479328
1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane
CID 43455340
9-(3-methylquinoxalin-2-yl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133493903
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
2-(4-bromophenyl)-4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 56557020
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
CID 62663099
4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-fluorobenzonitrile
CID 133479070
4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one
CID 127891029

Frequently Asked Questions

What is the IUPAC name of 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane (CID 133479252) is 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane is O=S(=O)(c1ccccc1N1CCOC2(CCOC2)C1)C(F)F.
What is the InChIKey of 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is PAAWKAGPCYDIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c15-13(16)22(18,19)12-4-2-1-3-11(12)17-6-8-21-14(9-17)5-7-20-10-14/h1-4,13H,5-10H2.
What are the key properties of 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane?
9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 333.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(difluoromethylsulfonyl)phenyl]-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 133479252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).