1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C21H19F2NO5S — CID 41154125

IUPAC1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)Oc2ccccc21
InChIInChI=1S/C21H19F2NO5S/c22-20(23)30(27,28)18-8-4-2-6-15(18)19(26)24-11-9-21(10-12-24)13-16(25)14-5-1-3-7-17(14)29-21/h1-8,20H,9-13H2
InChIKeyBBYXWLLSXPOFAR-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.32
Rot. Bonds3

About 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 41154125) has the molecular formula C21H19F2NO5S and a molecular weight of 435.45 g/mol. Its IUPAC name is 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID41154125
Molecular FormulaC21H19F2NO5S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Name1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)Oc2ccccc21
InChIInChI=1S/C21H19F2NO5S/c22-20(23)30(27,28)18-8-4-2-6-15(18)19(26)24-11-9-21(10-12-24)13-16(25)14-5-1-3-7-17(14)29-21/h1-8,20H,9-13H2
InChIKeyBBYXWLLSXPOFAR-UHFFFAOYSA-N
XLogP3.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
1'-(morpholine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 126468398
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164697723
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 41154125) is 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is BBYXWLLSXPOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5S/c22-20(23)30(27,28)18-8-4-2-6-15(18)19(26)24-11-9-21(10-12-24)13-16(25)14-5-1-3-7-17(14)29-21/h1-8,20H,9-13H2.
What are the key properties of 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 435.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 41154125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).