1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone

C23H28FNO5S — CID 59577027

IUPAC1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CS(=O)(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H28FNO5S/c1-23(2,3)18-14-16(24)8-9-20(18)30-17-10-12-25(13-11-17)22(27)15-31(28,29)21-7-5-4-6-19(21)26/h4-9,14,17,26H,10-13,15H2,1-3H3
InChIKeySIIXMEAIPPMEGB-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone

1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone (PubChem CID 59577027) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
PubChem CID59577027
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CS(=O)(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H28FNO5S/c1-23(2,3)18-14-16(24)8-9-20(18)30-17-10-12-25(13-11-17)22(27)15-31(28,29)21-7-5-4-6-19(21)26/h4-9,14,17,26H,10-13,15H2,1-3H3
InChIKeySIIXMEAIPPMEGB-UHFFFAOYSA-N
XLogP3.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
CID 59577235
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone
CID 143793284
1-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-hydroxybutan-1-one
CID 126490645
tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
CID 126490697
4-(2-tert-butyl-4-fluorophenoxy)piperidine
CID 46941721
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90616711
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
CID 159618377
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 112836711
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577303

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone?
The IUPAC name of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone (CID 59577027) is 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone.
What is the SMILES notation for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone?
The canonical SMILES for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone is CC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CS(=O)(=O)c2ccccc2O)CC1.
What is the InChIKey of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone?
The InChIKey is SIIXMEAIPPMEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-23(2,3)18-14-16(24)8-9-20(18)30-17-10-12-25(13-11-17)22(27)15-31(28,29)21-7-5-4-6-19(21)26/h4-9,14,17,26H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone?
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone has a molecular weight of 449.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone is sourced from PubChem (CID 59577027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).