N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

C24H27FN2O6S — CID 90976603

IUPACN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc(C(CS(C)(=O)=O)n2cc3c(F)ccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C24H27FN2O6S/c1-4-33-21-11-15(7-10-20(21)32-2)19(13-34(3,30)31)27-12-16-17(25)8-9-18(22(16)24(27)29)26-23(28)14-5-6-14/h7-12,14,19,29H,4-6,13H2,1-3H3,(H,26,28)
InChIKeyXQBRIWVKFAWHFM-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.88
Rot. Bonds9

About N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 90976603) has the molecular formula C24H27FN2O6S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
PubChem CID90976603
Molecular FormulaC24H27FN2O6S
Molecular Weight490.55 g/mol
Exact Mass490.16
IUPAC NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc(C(CS(C)(=O)=O)n2cc3c(F)ccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C24H27FN2O6S/c1-4-33-21-11-15(7-10-20(21)32-2)19(13-34(3,30)31)27-12-16-17(25)8-9-18(22(16)24(27)29)26-23(28)14-5-6-14/h7-12,14,19,29H,4-6,13H2,1-3H3,(H,26,28)
InChIKeyXQBRIWVKFAWHFM-UHFFFAOYSA-N
XLogP3.88
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (CID 90976603) is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is CCOc1cc(C(CS(C)(=O)=O)n2cc3c(F)ccc(NC(=O)C4CC4)c3c2O)ccc1OC.
What is the InChIKey of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The InChIKey is XQBRIWVKFAWHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6S/c1-4-33-21-11-15(7-10-20(21)32-2)19(13-34(3,30)31)27-12-16-17(25)8-9-18(22(16)24(27)29)26-23(28)14-5-6-14/h7-12,14,19,29H,4-6,13H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 490.55 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 90976603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).