N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

C24H28N2O6S — CID 10322579

IUPACN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
InChIInChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyQDZOBXFRIVOQBR-LJQANCHMSA-N
MW472.56 g/mol
LogP3.18
Rot. Bonds9

About N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (PubChem CID 10322579) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
PubChem CID10322579
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC NameN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
InChIInChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyQDZOBXFRIVOQBR-LJQANCHMSA-N
XLogP3.18
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (CID 10322579) is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?
The InChIKey is QDZOBXFRIVOQBR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 472.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]cyclopropanecarboxamide is sourced from PubChem (CID 10322579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).