N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide

About N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 54642135) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name	N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
PubChem CID	54642135
Molecular Formula	C25H31N3O6S
Molecular Weight	501.61 g/mol
Exact Mass	501.19
IUPAC Name	N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
SMILES	COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1
InChI	InChI=1S/C25H31N3O6S/c1-33-20-7-10-22(11-8-20)35(31,32)26-23-12-9-21(34-24(23)18-29)17-25(30)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,21,23-24,26,29H,13-18H2,1H3/t21-,23-,24-/m0/s1
InChIKey	UERFKHYZZPVGCP-XWGVYQGASA-N
XLogP	1.40
TPSA	108.41 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide?

The IUPAC name of 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) is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1.

What is the InChIKey of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide?

The InChIKey is UERFKHYZZPVGCP-XWGVYQGASA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-33-20-7-10-22(11-8-20)35(31,32)26-23-12-9-21(34-24(23)18-29)17-25(30)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,21,23-24,26,29H,13-18H2,1H3/t21-,23-,24-/m0/s1.

What are the key properties of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide?

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 54642135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).