ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C25H28F2N2O5S — CID 59478946

IUPACethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N2O5S/c1-3-34-25(31)22-16-8-4-5-9-17(16)24(30)29(23(22)18-13-12-15(26)14-19(18)27)21-11-7-6-10-20(21)28-35(2,32)33/h4-5,8-9,12-14,20-23,28H,3,6-7,10-11H2,1-2H3
InChIKeyDFQMTFFBTYNUSU-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.67
Rot. Bonds6

About ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 59478946) has the molecular formula C25H28F2N2O5S and a molecular weight of 506.57 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID59478946
Molecular FormulaC25H28F2N2O5S
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC Nameethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N2O5S/c1-3-34-25(31)22-16-8-4-5-9-17(16)24(30)29(23(22)18-13-12-15(26)14-19(18)27)21-11-7-6-10-20(21)28-35(2,32)33/h4-5,8-9,12-14,20-23,28H,3,6-7,10-11H2,1-2H3
InChIKeyDFQMTFFBTYNUSU-UHFFFAOYSA-N
XLogP3.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 59478946) is ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is DFQMTFFBTYNUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O5S/c1-3-34-25(31)22-16-8-4-5-9-17(16)24(30)29(23(22)18-13-12-15(26)14-19(18)27)21-11-7-6-10-20(21)28-35(2,32)33/h4-5,8-9,12-14,20-23,28H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 59478946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).