N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C35H41N3O9S — CID 6667070

About N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 6667070) has the molecular formula C35H41N3O9S and a molecular weight of 679.79 g/mol. Its IUPAC name is N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• PubChem CID: 6667070
• Molecular Formula: C35H41N3O9S
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.26
• IUPAC Name: N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3ccccc3)C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O2)cc1
• InChI: InChI=1S/C35H41N3O9S/c1-43-29-8-10-30(11-9-29)48(41,42)38(17-19-39)18-20-44-34-23-28(27-5-3-2-4-6-27)22-33(47-34)35(40)37-15-13-36(14-16-37)24-26-7-12-31-32(21-26)46-25-45-31/h2-12,21-22,28,34,39H,13-20,23-25H2,1H3/t28-,34+/m0/s1
• InChIKey: QHPOWFQHMGVIGQ-IPZQJPLYSA-N
• XLogP: 3.18
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 6667070) is N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3ccccc3)C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O2)cc1.

What is the InChIKey of N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The InChIKey is QHPOWFQHMGVIGQ-IPZQJPLYSA-N. The full InChI is InChI=1S/C35H41N3O9S/c1-43-29-8-10-30(11-9-29)48(41,42)38(17-19-39)18-20-44-34-23-28(27-5-3-2-4-6-27)22-33(47-34)35(40)37-15-13-36(14-16-37)24-26-7-12-31-32(21-26)46-25-45-31/h2-12,21-22,28,34,39H,13-20,23-25H2,1H3/t28-,34+/m0/s1.

What are the key properties of N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 679.79 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 6667070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).