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

C23H28FNO4S — CID 59577235

IUPAC1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CS(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H28FNO4S/c1-23(2,3)18-14-16(24)8-9-20(18)29-17-10-12-25(13-11-17)22(27)15-30(28)21-7-5-4-6-19(21)26/h4-9,14,17,26H,10-13,15H2,1-3H3
InChIKeyZQLPQGUHSVNLLW-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.01
Rot. Bonds5

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

1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone (PubChem CID 59577235) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
PubChem CID59577235
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Name1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CS(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H28FNO4S/c1-23(2,3)18-14-16(24)8-9-20(18)29-17-10-12-25(13-11-17)22(27)15-30(28)21-7-5-4-6-19(21)26/h4-9,14,17,26H,10-13,15H2,1-3H3
InChIKeyZQLPQGUHSVNLLW-UHFFFAOYSA-N
XLogP4.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
CID 59577027
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
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-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-hydroxybutan-1-one
CID 126490645
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90616711
3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
CID 159618377
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
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
CID 91437910

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone?
The IUPAC name of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone (CID 59577235) is 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone.
What is the SMILES notation for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone?
The canonical SMILES for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone is CC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CS(=O)c2ccccc2O)CC1.
What is the InChIKey of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone?
The InChIKey is ZQLPQGUHSVNLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-23(2,3)18-14-16(24)8-9-20(18)29-17-10-12-25(13-11-17)22(27)15-30(28)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)sulfinylethanone?
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone has a molecular weight of 433.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)sulfinylethanone is sourced from PubChem (CID 59577235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).