2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one

C16H16F7NO4S — CID 90591890

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H16F7NO4S/c1-28-10-2-4-11(5-3-10)29(26,27)12-6-8-24(9-7-12)13(25)14(17,18)15(19,20)16(21,22)23/h2-5,12H,6-9H2,1H3
InChIKeyMROYXZDMXROWFE-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.29
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one (PubChem CID 90591890) has the molecular formula C16H16F7NO4S and a molecular weight of 451.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
PubChem CID90591890
Molecular FormulaC16H16F7NO4S
Molecular Weight451.36 g/mol
Exact Mass451.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H16F7NO4S/c1-28-10-2-4-11(5-3-10)29(26,27)12-6-8-24(9-7-12)13(25)14(17,18)15(19,20)16(21,22)23/h2-5,12H,6-9H2,1H3
InChIKeyMROYXZDMXROWFE-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
1-hydroxy-4-(4-methoxyphenyl)sulfonylpiperidine
CID 122445486
2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593088
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591984
furan-2-yl-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591686
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 90591694
[(1S)-cyclohex-3-en-1-yl]-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 97417332
N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591979
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 90593284
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 90591931

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one (CID 90591890) is 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one is COc1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
The InChIKey is MROYXZDMXROWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F7NO4S/c1-28-10-2-4-11(5-3-10)29(26,27)12-6-8-24(9-7-12)13(25)14(17,18)15(19,20)16(21,22)23/h2-5,12H,6-9H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one has a molecular weight of 451.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 90591890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).