7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C16H21F2NO3S — CID 168907429

IUPAC7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC[C@@H](CN1CCC2(CC1)CS(=O)(=O)C2)Oc1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO3S/c1-12(22-13-2-3-14(17)15(18)8-13)9-19-6-4-16(5-7-19)10-23(20,21)11-16/h2-3,8,12H,4-7,9-11H2,1H3/t12-/m0/s1
InChIKeyPRWRHDMMNJQHHN-LBPRGKRZSA-N
MW345.41 g/mol
LogP2.24
Rot. Bonds4

About 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907429) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907429
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC[C@@H](CN1CCC2(CC1)CS(=O)(=O)C2)Oc1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO3S/c1-12(22-13-2-3-14(17)15(18)8-13)9-19-6-4-16(5-7-19)10-23(20,21)11-16/h2-3,8,12H,4-7,9-11H2,1H3/t12-/m0/s1
InChIKeyPRWRHDMMNJQHHN-LBPRGKRZSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide with MolForge

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Related Compounds

7-[(2R)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907559
7-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907431
7-[(2S)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907683
3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
CID 168907590
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
1-[3-(3,4-difluorophenoxy)butyl]piperidine
CID 173309705
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
2-(3,4-difluorophenoxy)propan-1-amine;hydrochloride
CID 86262702
2-(3,4-difluorophenoxy)-N-methylpropan-1-amine
CID 62485369
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907429) is 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is C[C@@H](CN1CCC2(CC1)CS(=O)(=O)C2)Oc1ccc(F)c(F)c1.
What is the InChIKey of 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is PRWRHDMMNJQHHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-12(22-13-2-3-14(17)15(18)8-13)9-19-6-4-16(5-7-19)10-23(20,21)11-16/h2-3,8,12H,4-7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 345.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).