N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide

C31H43N3O7S2 — CID 6668224

About N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide

N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 6668224) has the molecular formula C31H43N3O7S2 and a molecular weight of 633.83 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
• PubChem CID: 6668224
• Molecular Formula: C31H43N3O7S2
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.25
• IUPAC Name: N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3ccsc3)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1
• InChI: InChI=1S/C31H43N3O7S2/c1-39-27-5-7-28(8-6-27)43(37,38)34(16-18-35)17-19-40-30-22-25(24-11-20-42-23-24)21-29(41-30)31(36)33-14-9-26(10-15-33)32-12-3-2-4-13-32/h5-8,11,20-21,23,25-26,30,35H,2-4,9-10,12-19,22H2,1H3/t25-,30+/m0/s1
• InChIKey: NTBLATGVNDAWGQ-SETSBSEESA-N
• XLogP: 3.65
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?

The IUPAC name of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide (CID 6668224) is N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3ccsc3)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1.

What is the InChIKey of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?

The InChIKey is NTBLATGVNDAWGQ-SETSBSEESA-N. The full InChI is InChI=1S/C31H43N3O7S2/c1-39-27-5-7-28(8-6-27)43(37,38)34(16-18-35)17-19-40-30-22-25(24-11-20-42-23-24)21-29(41-30)31(36)33-14-9-26(10-15-33)32-12-3-2-4-13-32/h5-8,11,20-21,23,25-26,30,35H,2-4,9-10,12-19,22H2,1H3/t25-,30+/m0/s1.

What are the key properties of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?

N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 633.83 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 6668224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).