methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C31H34N2O10S — CID 4084227

About methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4084227) has the molecular formula C31H34N2O10S and a molecular weight of 626.68 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 4084227
• Molecular Formula: C31H34N2O10S
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.19
• IUPAC Name: methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C=C(C(=O)Nc3ccccc3O)OC(OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C31H34N2O10S/c1-40-24-11-13-25(14-12-24)44(38,39)33(15-17-34)16-18-42-29-20-23(21-7-9-22(10-8-21)31(37)41-2)19-28(43-29)30(36)32-26-5-3-4-6-27(26)35/h3-14,19,23,29,34-35H,15-18,20H2,1-2H3,(H,32,36)
• InChIKey: CPXFAIQORWDIGS-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 160.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4084227) is methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

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

The canonical SMILES for methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc(C2C=C(C(=O)Nc3ccccc3O)OC(OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is CPXFAIQORWDIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O10S/c1-40-24-11-13-25(14-12-24)44(38,39)33(15-17-34)16-18-42-29-20-23(21-7-9-22(10-8-21)31(37)41-2)19-28(43-29)30(36)32-26-5-3-4-6-27(26)35/h3-14,19,23,29,34-35H,15-18,20H2,1-2H3,(H,32,36).

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

methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 626.68 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4084227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).