3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide

C19H25FN2O5S — CID 54642982

IUPAC3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide
SMILESO=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)N1CCCCC1
InChIInChI=1S/C19H25FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-8,11,15,17-18,21,23H,1-3,9-10,12-13H2/t15-,17+,18+/m1/s1
InChIKeyXPAXTBRZULKAFJ-NJAFHUGGSA-N
MW412.48 g/mol
LogP1.19
Rot. Bonds6

About 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide

3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide (PubChem CID 54642982) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide
PubChem CID54642982
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide
SMILESO=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)N1CCCCC1
InChIInChI=1S/C19H25FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-8,11,15,17-18,21,23H,1-3,9-10,12-13H2/t15-,17+,18+/m1/s1
InChIKeyXPAXTBRZULKAFJ-NJAFHUGGSA-N
XLogP1.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54642946
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061
N-cyclobutyl-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645426
N-cyclobutyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645427
N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54639185
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
CID 54642135
N-[(4-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640708
N-ethyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641241
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide
CID 54643900
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
CID 54642921
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643053

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide (CID 54642982) is 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide is O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)N1CCCCC1.
What is the InChIKey of 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide?
The InChIKey is XPAXTBRZULKAFJ-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-8,11,15,17-18,21,23H,1-3,9-10,12-13H2/t15-,17+,18+/m1/s1.
What are the key properties of 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide?
3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide is sourced from PubChem (CID 54642982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).