(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C21H22F3NO4S — CID 90681256

IUPAC(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccc4)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C21H22F3NO4S/c1-15-14-28-20(29-15)7-9-25(10-8-20)30(26,27)19-12-17(16-5-3-2-4-6-16)11-18(13-19)21(22,23)24/h2-6,11-13,15H,7-10,14H2,1H3/t15-/m0/s1
InChIKeyFVPQZTVFDBOUBT-HNNXBMFYSA-N
MW441.47 g/mol
LogP4.29
Rot. Bonds3

About (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 90681256) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID90681256
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccc4)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C21H22F3NO4S/c1-15-14-28-20(29-15)7-9-25(10-8-20)30(26,27)19-12-17(16-5-3-2-4-6-16)11-18(13-19)21(22,23)24/h2-6,11-13,15H,7-10,14H2,1H3/t15-/m0/s1
InChIKeyFVPQZTVFDBOUBT-HNNXBMFYSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,4-Dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 6467872
8-(4-Propan-2-ylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3313428
8-(4-Butylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 5167940
8-[(2,5-Dimethylphenyl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6467849
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 5161344
9-[3-(Trifluoromethyl)benzenesulfonyl]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 71785145
8-(5-Fluoro-2-methylphenylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 3814608
9-[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
8-(4-Fluoro-2-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 35398950
8-(3-Fluoro-4-methylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 52183487
8-[2-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 52225068
4-(1,3-Dioxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 53537870

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 90681256) is (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is C[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccc4)cc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is FVPQZTVFDBOUBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-15-14-28-20(29-15)7-9-25(10-8-20)30(26,27)19-12-17(16-5-3-2-4-6-16)11-18(13-19)21(22,23)24/h2-6,11-13,15H,7-10,14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
(3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 441.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-8-[3-phenyl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 90681256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).