3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one

C22H26FNO4S — CID 71784886

IUPAC3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(COCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FNO4S/c23-20-8-6-18(7-9-20)16-28-17-19-10-13-24(14-11-19)22(25)12-15-29(26,27)21-4-2-1-3-5-21/h1-9,19H,10-17H2
InChIKeyNZVLRHMIUHJRCT-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.44
Rot. Bonds8

About 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one (PubChem CID 71784886) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one
PubChem CID71784886
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(COCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FNO4S/c23-20-8-6-18(7-9-20)16-28-17-19-10-13-24(14-11-19)22(25)12-15-29(26,27)21-4-2-1-3-5-21/h1-9,19H,10-17H2
InChIKeyNZVLRHMIUHJRCT-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90495105
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
4-[(4-fluorophenyl)methoxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 71784917
N-[3-(benzenesulfonyl)propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526120
2-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine;oxalic acid
CID 71784909
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one (CID 71784886) is 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC(COCc2ccc(F)cc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one?
The InChIKey is NZVLRHMIUHJRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c23-20-8-6-18(7-9-20)16-28-17-19-10-13-24(14-11-19)22(25)12-15-29(26,27)21-4-2-1-3-5-21/h1-9,19H,10-17H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one has a molecular weight of 419.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71784886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).