N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride

C26H34ClN3O7S — CID 159094651

About N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride (PubChem CID 159094651) has the molecular formula C26H34ClN3O7S and a molecular weight of 568.09 g/mol. Its IUPAC name is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
• PubChem CID: 159094651
• Molecular Formula: C26H34ClN3O7S
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)CN4CCOCC4)c3C2=O)ccc1OC.Cl
• InChI: InChI=1S/C26H33N3O7S.ClH/c1-4-36-23-14-18(8-9-22(23)34-2)21(17-37(3,32)33)29-15-19-6-5-7-20(25(19)26(29)31)27-24(30)16-28-10-12-35-13-11-28;/h5-9,14,21H,4,10-13,15-17H2,1-3H3,(H,27,30);1H/t21-;/m1./s1
• InChIKey: YZYDIYTVPBTMSD-ZMBIFBSDSA-N
• XLogP: 2.53
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride?

The IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride (CID 159094651) is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride.

What is the SMILES notation for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride?

The canonical SMILES for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride is CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)CN4CCOCC4)c3C2=O)ccc1OC.Cl.

What is the InChIKey of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride?

The InChIKey is YZYDIYTVPBTMSD-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H33N3O7S.ClH/c1-4-36-23-14-18(8-9-22(23)34-2)21(17-37(3,32)33)29-15-19-6-5-7-20(25(19)26(29)31)27-24(30)16-28-10-12-35-13-11-28;/h5-9,14,21H,4,10-13,15-17H2,1-3H3,(H,27,30);1H/t21-;/m1./s1.

What are the key properties of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride?

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride has a molecular weight of 568.09 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 159094651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).