N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide

About N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54639185) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name	N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
PubChem CID	54639185
Molecular Formula	C27H34N2O5S
Molecular Weight	498.65 g/mol
Exact Mass	498.22
IUPAC Name	N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
SMILES	Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1
InChI	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25-,26-/m0/s1
InChIKey	BTASCBMIIFGVQJ-RNXOBYDBSA-N
XLogP	2.83
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

The IUPAC name of 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) is N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1.

What is the InChIKey of N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

The InChIKey is BTASCBMIIFGVQJ-RNXOBYDBSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25-,26-/m0/s1.

What are the key properties of N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54639185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).