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

C23H22N4O6S — CID 108782504

IUPACethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H22N4O6S/c1-3-33-23(30)19-14-24-26(2)20(19)25-34(31,32)16-10-8-15(9-11-16)12-13-27-21(28)17-6-4-5-7-18(17)22(27)29/h4-11,14,25H,3,12-13H2,1-2H3
InChIKeySODXTAFAWJUEPC-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.24
Rot. Bonds8

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

ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate (PubChem CID 108782504) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate
PubChem CID108782504
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Nameethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H22N4O6S/c1-3-33-23(30)19-14-24-26(2)20(19)25-34(31,32)16-10-8-15(9-11-16)12-13-27-21(28)17-6-4-5-7-18(17)22(27)29/h4-11,14,25H,3,12-13H2,1-2H3
InChIKeySODXTAFAWJUEPC-UHFFFAOYSA-N
XLogP2.24
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.24
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 ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate (CID 108782504) is ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate?
The InChIKey is SODXTAFAWJUEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-3-33-23(30)19-14-24-26(2)20(19)25-34(31,32)16-10-8-15(9-11-16)12-13-27-21(28)17-6-4-5-7-18(17)22(27)29/h4-11,14,25H,3,12-13H2,1-2H3.
What are the key properties of ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate has a molecular weight of 482.52 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108782504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).