4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide

C16H23FN2O4S — CID 95881091

IUPAC4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
SMILESNS(=O)(=O)CCCC(=O)N1CCC[C@H](COc2cccc(F)c2)C1
InChIInChI=1S/C16H23FN2O4S/c17-14-5-1-6-15(10-14)23-12-13-4-2-8-19(11-13)16(20)7-3-9-24(18,21)22/h1,5-6,10,13H,2-4,7-9,11-12H2,(H2,18,21,22)/t13-/m0/s1
InChIKeyRMFLPFIFMIDJOA-ZDUSSCGKSA-N
MW358.44 g/mol
LogP1.51
Rot. Bonds7

About 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide

4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide (PubChem CID 95881091) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
PubChem CID95881091
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
SMILESNS(=O)(=O)CCCC(=O)N1CCC[C@H](COc2cccc(F)c2)C1
InChIInChI=1S/C16H23FN2O4S/c17-14-5-1-6-15(10-14)23-12-13-4-2-8-19(11-13)16(20)7-3-9-24(18,21)22/h1,5-6,10,13H,2-4,7-9,11-12H2,(H2,18,21,22)/t13-/m0/s1
InChIKeyRMFLPFIFMIDJOA-ZDUSSCGKSA-N
XLogP1.51
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 70724052
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
1-[2-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 70712117
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 95726991
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
3-(3-fluorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93041279
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70770060
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70734020
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide?
The IUPAC name of 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide (CID 95881091) is 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide.
What is the SMILES notation for 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide?
The canonical SMILES for 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide is NS(=O)(=O)CCCC(=O)N1CCC[C@H](COc2cccc(F)c2)C1.
What is the InChIKey of 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide?
The InChIKey is RMFLPFIFMIDJOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c17-14-5-1-6-15(10-14)23-12-13-4-2-8-19(11-13)16(20)7-3-9-24(18,21)22/h1,5-6,10,13H,2-4,7-9,11-12H2,(H2,18,21,22)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide?
4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide has a molecular weight of 358.44 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide is sourced from PubChem (CID 95881091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).