9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane

C17H23F2NO4S — CID 138037475

IUPAC9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCCC1CN(S(=O)(=O)CCc2c(F)cccc2F)CC2(CCOC2)O1
InChIInChI=1S/C17H23F2NO4S/c1-2-13-10-20(11-17(24-13)7-8-23-12-17)25(21,22)9-6-14-15(18)4-3-5-16(14)19/h3-5,13H,2,6-12H2,1H3
InChIKeyKSNKPRXKAPQYKS-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.11
Rot. Bonds5

About 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane

9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 138037475) has the molecular formula C17H23F2NO4S and a molecular weight of 375.44 g/mol. Its IUPAC name is 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID138037475
Molecular FormulaC17H23F2NO4S
Molecular Weight375.44 g/mol
Exact Mass375.13
IUPAC Name9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCCC1CN(S(=O)(=O)CCc2c(F)cccc2F)CC2(CCOC2)O1
InChIInChI=1S/C17H23F2NO4S/c1-2-13-10-20(11-17(24-13)7-8-23-12-17)25(21,22)9-6-14-15(18)4-3-5-16(14)19/h3-5,13H,2,6-12H2,1H3
InChIKeyKSNKPRXKAPQYKS-UHFFFAOYSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane with MolForge

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Related Compounds

1-[(3-Fluorophenyl)methylsulfonyl]-4-(2-methylpropoxy)piperidine
CID 53622598
1-[(2-Fluorophenyl)methanesulfonyl]-4-(2-methoxyethoxy)piperidine
CID 91918301
4-(2-Ethoxyethoxy)-1-[(2-fluorophenyl)methylsulfonyl]piperidine
CID 91918346
4-(Benzylsulfonyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 71801636
(E)-4-(styrylsulfonyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 71801637
4-(2-Ethoxyethoxy)-1-phenylmethanesulfonylpiperidine
CID 91907800
1-(Benzylsulfonyl)-4-(2-methoxyethoxy)piperidine
CID 91918300
9-[2-(2-Fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 138032255
(5R)-9-[2-(3,4-difluorophenyl)ethyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 164632167
1-[(8S)-9-[2-(2-fluorophenyl)ethylsulfonyl]-6-oxa-9-azaspiro[4.5]decan-8-yl]-N,N-dimethylmethanamine
CID 164642375
1-[(3-Fluorophenyl)methylsulfonyl]-4-(2-methoxyethoxymethyl)piperidine
CID 49736020
1-[(4-Fluorophenyl)methylsulfonyl]-4-(2-methoxyethoxymethyl)piperidine
CID 49736021

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane (CID 138037475) is 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane is CCC1CN(S(=O)(=O)CCc2c(F)cccc2F)CC2(CCOC2)O1.
What is the InChIKey of 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is KSNKPRXKAPQYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO4S/c1-2-13-10-20(11-17(24-13)7-8-23-12-17)25(21,22)9-6-14-15(18)4-3-5-16(14)19/h3-5,13H,2,6-12H2,1H3.
What are the key properties of 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane?
9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 375.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,6-difluorophenyl)ethylsulfonyl]-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 138037475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).