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

C25H29FN2O5S — CID 118587988

IUPACethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O5S/c1-3-33-25(30)22-18-8-4-5-9-19(18)24(29)28(23(22)16-12-14-17(26)15-13-16)21-11-7-6-10-20(21)27-34(2,31)32/h4-5,8-9,12-15,20-23,27H,3,6-7,10-11H2,1-2H3
InChIKeyNHBBWKXQXFSPRR-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.53
Rot. Bonds6

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

ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 118587988) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID118587988
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Nameethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O5S/c1-3-33-25(30)22-18-8-4-5-9-19(18)24(29)28(23(22)16-12-14-17(26)15-13-16)21-11-7-6-10-20(21)27-34(2,31)32/h4-5,8-9,12-15,20-23,27H,3,6-7,10-11H2,1-2H3
InChIKeyNHBBWKXQXFSPRR-UHFFFAOYSA-N
XLogP3.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 118587988) is ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(C2CCCCC2NS(C)(=O)=O)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is NHBBWKXQXFSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-3-33-25(30)22-18-8-4-5-9-19(18)24(29)28(23(22)16-12-14-17(26)15-13-16)21-11-7-6-10-20(21)27-34(2,31)32/h4-5,8-9,12-15,20-23,27H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 118587988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).