N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide

C26H32ClN3O7S — CID 22177163

IUPACN-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide
SMILESCCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN4CCOCC4)c3C2=O)ccc1OC
InChIInChI=1S/C26H32ClN3O7S/c1-4-37-23-13-17(5-8-22(23)35-2)21(16-38(3,33)34)30-14-18-19(27)6-7-20(25(18)26(30)32)28-24(31)15-29-9-11-36-12-10-29/h5-8,13,21H,4,9-12,14-16H2,1-3H3,(H,28,31)
InChIKeyGYAYFNWPMIVXSV-UHFFFAOYSA-N
MW566.08 g/mol
LogP2.76
Rot. Bonds10

About N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide

N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide (PubChem CID 22177163) has the molecular formula C26H32ClN3O7S and a molecular weight of 566.08 g/mol. Its IUPAC name is N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide
PubChem CID22177163
Molecular FormulaC26H32ClN3O7S
Molecular Weight566.08 g/mol
Exact Mass565.16
IUPAC NameN-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide
SMILESCCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN4CCOCC4)c3C2=O)ccc1OC
InChIInChI=1S/C26H32ClN3O7S/c1-4-37-23-13-17(5-8-22(23)35-2)21(16-38(3,33)34)30-14-18-19(27)6-7-20(25(18)26(30)32)28-24(31)15-29-9-11-36-12-10-29/h5-8,13,21H,4,9-12,14-16H2,1-3H3,(H,28,31)
InChIKeyGYAYFNWPMIVXSV-UHFFFAOYSA-N
XLogP2.76
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651
N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride
CID 161402242
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
CID 161259513
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
N-[5-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;N-[5-deuterio-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159027135
N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide
CID 175425739
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide (CID 22177163) is N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide is CCOc1cc(C(CS(C)(=O)=O)N2Cc3c(Cl)ccc(NC(=O)CN4CCOCC4)c3C2=O)ccc1OC.
What is the InChIKey of N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide?
The InChIKey is GYAYFNWPMIVXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O7S/c1-4-37-23-13-17(5-8-22(23)35-2)21(16-38(3,33)34)30-14-18-19(27)6-7-20(25(18)26(30)32)28-24(31)15-29-9-11-36-12-10-29/h5-8,13,21H,4,9-12,14-16H2,1-3H3,(H,28,31).
What are the key properties of N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide?
N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide has a molecular weight of 566.08 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 22177163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).