N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C29H39N3O7S — CID 23902986

About N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 23902986) has the molecular formula C29H39N3O7S and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• PubChem CID: 23902986
• Molecular Formula: C29H39N3O7S
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-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](C)C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O2)cc1
• InChI: InChI=1S/C29H39N3O7S/c1-23-20-27(29(34)31-14-12-30(13-15-31)22-24-6-4-3-5-7-24)39-28(21-23)38-19-17-32(16-18-33)40(35,36)26-10-8-25(37-2)9-11-26/h3-11,20,23,28,33H,12-19,21-22H2,1-2H3/t23-,28+/m1/s1
• InChIKey: JEGMIGGRKSHBGW-LXFBAYGMSA-N
• XLogP: 2.31
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 23902986) is N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-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](C)C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O2)cc1.

What is the InChIKey of N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The InChIKey is JEGMIGGRKSHBGW-LXFBAYGMSA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-23-20-27(29(34)31-14-12-30(13-15-31)22-24-6-4-3-5-7-24)39-28(21-23)38-19-17-32(16-18-33)40(35,36)26-10-8-25(37-2)9-11-26/h3-11,20,23,28,33H,12-19,21-22H2,1-2H3/t23-,28+/m1/s1.

What are the key properties of N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 573.71 g/mol, XLogP of 2.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23902986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).