7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane

C16H21F3N2O2S — CID 97392727

IUPAC7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C16H21F3N2O2S/c1-2-24(22,23)21-8-7-15(12-21)10-20(11-15)9-13-3-5-14(6-4-13)16(17,18)19/h3-6H,2,7-12H2,1H3
InChIKeyJFPSMDILPVKTJW-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.56
Rot. Bonds4

About 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane

7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane (PubChem CID 97392727) has the molecular formula C16H21F3N2O2S and a molecular weight of 362.42 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
PubChem CID97392727
Molecular FormulaC16H21F3N2O2S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Name7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C16H21F3N2O2S/c1-2-24(22,23)21-8-7-15(12-21)10-20(11-15)9-13-3-5-14(6-4-13)16(17,18)19/h3-6H,2,7-12H2,1H3
InChIKeyJFPSMDILPVKTJW-UHFFFAOYSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 155872362
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399465
3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 134074330
7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97472438
(5R)-9-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[4.5]decane
CID 95717588
N,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 115304018
3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one
CID 177016837
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
2,2-difluoro-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octane
CID 172905724
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane (CID 97392727) is 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane is CCS(=O)(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane?
The InChIKey is JFPSMDILPVKTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2S/c1-2-24(22,23)21-8-7-15(12-21)10-20(11-15)9-13-3-5-14(6-4-13)16(17,18)19/h3-6H,2,7-12H2,1H3.
What are the key properties of 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane?
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane has a molecular weight of 362.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97392727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).