methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate

C24H19N3O7S — CID 108781667

IUPACmethyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NS(=O)(=O)c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1C#N
InChIInChI=1S/C24H19N3O7S/c1-14-20(24(30)33-2)19(13-25)21(34-14)26-35(31,32)16-9-7-15(8-10-16)11-12-27-22(28)17-5-3-4-6-18(17)23(27)29/h3-10,26H,11-12H2,1-2H3
InChIKeyIJPBZVOZRPVVKP-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.89
Rot. Bonds7

About methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate

methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate (PubChem CID 108781667) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate
PubChem CID108781667
Molecular FormulaC24H19N3O7S
Molecular Weight493.50 g/mol
Exact Mass493.09
IUPAC Namemethyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NS(=O)(=O)c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1C#N
InChIInChI=1S/C24H19N3O7S/c1-14-20(24(30)33-2)19(13-25)21(34-14)26-35(31,32)16-9-7-15(8-10-16)11-12-27-22(28)17-5-3-4-6-18(17)23(27)29/h3-10,26H,11-12H2,1-2H3
InChIKeyIJPBZVOZRPVVKP-UHFFFAOYSA-N
XLogP2.89
TPSA146.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate (CID 108781667) is methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NS(=O)(=O)c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1C#N.
What is the InChIKey of methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate?
The InChIKey is IJPBZVOZRPVVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7S/c1-14-20(24(30)33-2)19(13-25)21(34-14)26-35(31,32)16-9-7-15(8-10-16)11-12-27-22(28)17-5-3-4-6-18(17)23(27)29/h3-10,26H,11-12H2,1-2H3.
What are the key properties of methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate?
methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate has a molecular weight of 493.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108781667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).