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

C29H36N2O10S — CID 6668558

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

methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668558) has the molecular formula C29H36N2O10S and a molecular weight of 604.68 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6668558
• Molecular Formula: C29H36N2O10S
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.21
• IUPAC Name: methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C29H36N2O10S/c1-37-24-7-9-25(10-8-24)42(35,36)31(11-15-32)14-18-40-27-20-23(21-3-5-22(6-4-21)29(34)38-2)19-26(41-27)28(33)30-12-16-39-17-13-30/h3-10,19,23,27,32H,11-18,20H2,1-2H3/t23-,27+/m1/s1
• InChIKey: SKTRJYSFPPUZFE-KCWPFWIISA-N
• XLogP: 1.75
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668558) is methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

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

The canonical SMILES for methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is SKTRJYSFPPUZFE-KCWPFWIISA-N. The full InChI is InChI=1S/C29H36N2O10S/c1-37-24-7-9-25(10-8-24)42(35,36)31(11-15-32)14-18-40-27-20-23(21-3-5-22(6-4-21)29(34)38-2)19-26(41-27)28(33)30-12-16-39-17-13-30/h3-10,19,23,27,32H,11-18,20H2,1-2H3/t23-,27+/m1/s1.

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

methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 604.68 g/mol, XLogP of 1.75, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).