N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride

C24H31Cl2N3O6S — CID 161402242

About N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride

N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride (PubChem CID 161402242) has the molecular formula C24H31Cl2N3O6S and a molecular weight of 560.50 g/mol. Its IUPAC name is N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride
• PubChem CID: 161402242
• Molecular Formula: C24H31Cl2N3O6S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride
• SMILES: CCOc1cc([C@H](CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.Cl
• InChI: InChI=1S/C24H30ClN3O6S.ClH/c1-6-34-21-11-15(7-10-20(21)33-4)19(14-35(5,31)32)28-12-16-17(25)8-9-18(23(16)24(28)30)26-22(29)13-27(2)3;/h7-11,19H,6,12-14H2,1-5H3,(H,26,29);1H/t19-;/m0./s1
• InChIKey: NTJDMKHPBHAFQV-FYZYNONXSA-N
• XLogP: 3.41
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride?

The IUPAC name of N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride (CID 161402242) is N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride.

What is the SMILES notation for N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride?

The canonical SMILES for N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride is CCOc1cc([C@H](CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.Cl.

What is the InChIKey of N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride?

The InChIKey is NTJDMKHPBHAFQV-FYZYNONXSA-N. The full InChI is InChI=1S/C24H30ClN3O6S.ClH/c1-6-34-21-11-15(7-10-20(21)33-4)19(14-35(5,31)32)28-12-16-17(25)8-9-18(23(16)24(28)30)26-22(29)13-27(2)3;/h7-11,19H,6,12-14H2,1-5H3,(H,26,29);1H/t19-;/m0./s1.

What are the key properties of N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride?

N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride has a molecular weight of 560.50 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride is sourced from PubChem (CID 161402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).