2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide

C21H24N2O6S — CID 161259513

IUPAC2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCCOc1cc([C@H](CS(C)(=O)=O)N2Cc3cccc(C(N)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H24N2O6S/c1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)23-11-14-6-5-7-15(20(22)24)19(14)21(23)25/h5-10,16H,4,11-12H2,1-3H3,(H2,22,24)/t16-/m0/s1
InChIKeyVCJFYXZAWMEHGU-INIZCTEOSA-N
MW432.50 g/mol
LogP1.93
Rot. Bonds8

About 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide

2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 161259513) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID161259513
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCCOc1cc([C@H](CS(C)(=O)=O)N2Cc3cccc(C(N)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H24N2O6S/c1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)23-11-14-6-5-7-15(20(22)24)19(14)21(23)25/h5-10,16H,4,11-12H2,1-3H3,(H2,22,24)/t16-/m0/s1
InChIKeyVCJFYXZAWMEHGU-INIZCTEOSA-N
XLogP1.93
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651
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-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688
7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
CID 68778767
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 70331545
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride
CID 161402242
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide (CID 161259513) is 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide is CCOc1cc([C@H](CS(C)(=O)=O)N2Cc3cccc(C(N)=O)c3C2=O)ccc1OC.
What is the InChIKey of 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is VCJFYXZAWMEHGU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)23-11-14-6-5-7-15(20(22)24)19(14)21(23)25/h5-10,16H,4,11-12H2,1-3H3,(H2,22,24)/t16-/m0/s1.
What are the key properties of 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide?
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 161259513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).