N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide

C26H33FN2O5S — CID 54642231

IUPACN-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H33FN2O5S/c27-21-6-9-23(10-7-21)35(32,33)28-24-11-8-22(34-25(24)18-30)17-26(31)29-14-12-20(13-15-29)16-19-4-2-1-3-5-19/h1-7,9-10,20,22,24-25,28,30H,8,11-18H2/t22-,24+,25+/m0/s1
InChIKeyWRYGCQUVRYTJFJ-ICDZXHCJSA-N
MW504.62 g/mol
LogP2.88
Rot. Bonds8

About N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide

N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 54642231) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID54642231
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC NameN-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H33FN2O5S/c27-21-6-9-23(10-7-21)35(32,33)28-24-11-8-22(34-25(24)18-30)17-26(31)29-14-12-20(13-15-29)16-19-4-2-1-3-5-19/h1-7,9-10,20,22,24-25,28,30H,8,11-18H2/t22-,24+,25+/m0/s1
InChIKeyWRYGCQUVRYTJFJ-ICDZXHCJSA-N
XLogP2.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide (CID 54642231) is N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide is O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is WRYGCQUVRYTJFJ-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c27-21-6-9-23(10-7-21)35(32,33)28-24-11-8-22(34-25(24)18-30)17-26(31)29-14-12-20(13-15-29)16-19-4-2-1-3-5-19/h1-7,9-10,20,22,24-25,28,30H,8,11-18H2/t22-,24+,25+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 504.62 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54642231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).