methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C36H43N3O9S — CID 23875095

About methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 23875095) has the molecular formula C36H43N3O9S and a molecular weight of 693.82 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 23875095
• Molecular Formula: C36H43N3O9S
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.27
• IUPAC Name: methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C36H43N3O9S/c1-45-31-12-14-32(15-13-31)49(43,44)39(20-22-40)21-23-47-34-25-30(28-8-10-29(11-9-28)36(42)46-2)24-33(48-34)35(41)38-18-16-37(17-19-38)26-27-6-4-3-5-7-27/h3-15,24,30,34,40H,16-23,25-26H2,1-2H3/t30-,34+/m1/s1
• InChIKey: CXFYNKAQLWVXGB-HKFHRXRESA-N
• XLogP: 3.24
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 23875095) is methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

What is the InChIKey of methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is CXFYNKAQLWVXGB-HKFHRXRESA-N. The full InChI is InChI=1S/C36H43N3O9S/c1-45-31-12-14-32(15-13-31)49(43,44)39(20-22-40)21-23-47-34-25-30(28-8-10-29(11-9-28)36(42)46-2)24-33(48-34)35(41)38-18-16-37(17-19-38)26-27-6-4-3-5-7-27/h3-15,24,30,34,40H,16-23,25-26H2,1-2H3/t30-,34+/m1/s1.

What are the key properties of methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 693.82 g/mol, XLogP of 3.24, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 23875095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).