6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one

C21H20FNO5S — CID 46972159

IUPAC6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one
SMILESO=c1ccc2cc(S(=O)(=O)N3CCCC(COc4ccc(F)cc4)C3)ccc2o1
InChIInChI=1S/C21H20FNO5S/c22-17-4-6-18(7-5-17)27-14-15-2-1-11-23(13-15)29(25,26)19-8-9-20-16(12-19)3-10-21(24)28-20/h3-10,12,15H,1-2,11,13-14H2
InChIKeyZJAHRVIKIGELKP-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.41
Rot. Bonds5

About 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one

6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one (PubChem CID 46972159) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one.

Molecular Properties

Compound Name6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one
PubChem CID46972159
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one
SMILESO=c1ccc2cc(S(=O)(=O)N3CCCC(COc4ccc(F)cc4)C3)ccc2o1
InChIInChI=1S/C21H20FNO5S/c22-17-4-6-18(7-5-17)27-14-15-2-1-11-23(13-15)29(25,26)19-8-9-20-16(12-19)3-10-21(24)28-20/h3-10,12,15H,1-2,11,13-14H2
InChIKeyZJAHRVIKIGELKP-UHFFFAOYSA-N
XLogP3.41
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 110638702
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
CID 62371698
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407
6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one
CID 172910584
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
6-[3-(pyridine-2-carbonyl)piperidin-1-yl]sulfonylchromen-2-one
CID 171910398
6-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylchromen-2-one
CID 120714302
1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
1-(4-methoxy-3-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410419
2-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methoxy]acetic acid
CID 166266451

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one?
The IUPAC name of 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one (CID 46972159) is 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one.
What is the SMILES notation for 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one?
The canonical SMILES for 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one is O=c1ccc2cc(S(=O)(=O)N3CCCC(COc4ccc(F)cc4)C3)ccc2o1.
What is the InChIKey of 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one?
The InChIKey is ZJAHRVIKIGELKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c22-17-4-6-18(7-5-17)27-14-15-2-1-11-23(13-15)29(25,26)19-8-9-20-16(12-19)3-10-21(24)28-20/h3-10,12,15H,1-2,11,13-14H2.
What are the key properties of 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one?
6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one has a molecular weight of 417.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one is sourced from PubChem (CID 46972159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).