1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C18H15F3N2O4S — CID 134796513

IUPAC1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)O1
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)12-4-3-5-13(10-12)28(25,26)23-9-8-17(11-23)14-6-1-2-7-15(14)22-16(24)27-17/h1-7,10H,8-9,11H2,(H,22,24)
InChIKeyCHTPZGGZFYJUEY-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.56
Rot. Bonds2

About 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 134796513) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID134796513
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)O1
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)12-4-3-5-13(10-12)28(25,26)23-9-8-17(11-23)14-6-1-2-7-15(14)22-16(24)27-17/h1-7,10H,8-9,11H2,(H,22,24)
InChIKeyCHTPZGGZFYJUEY-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;hydrochloride
CID 16759153
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
ethane;1'-methylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 176678113
CID 134794097
CID 134794097
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166328482
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
1'-(3,4-difluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618769
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 134796513) is 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is O=C1Nc2ccccc2C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)O1.
What is the InChIKey of 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is CHTPZGGZFYJUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c19-18(20,21)12-4-3-5-13(10-12)28(25,26)23-9-8-17(11-23)14-6-1-2-7-15(14)22-16(24)27-17/h1-7,10H,8-9,11H2,(H,22,24).
What are the key properties of 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 412.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 134796513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).