ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C25H21F2NO5S — CID 138973403

IUPACethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(F)ccc1F
InChIInChI=1S/C25H21F2NO5S/c1-3-33-25(30)22-18-6-4-5-7-19(18)24(29)28(23(22)20-14-16(26)10-13-21(20)27)34(31,32)17-11-8-15(2)9-12-17/h4-14,22-23H,3H2,1-2H3
InChIKeyQCYIEGZWMNCCHC-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.51
Rot. Bonds5

About ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 138973403) has the molecular formula C25H21F2NO5S and a molecular weight of 485.51 g/mol. Its IUPAC name is ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID138973403
Molecular FormulaC25H21F2NO5S
Molecular Weight485.51 g/mol
Exact Mass485.11
IUPAC Nameethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(F)ccc1F
InChIInChI=1S/C25H21F2NO5S/c1-3-33-25(30)22-18-6-4-5-7-19(18)24(29)28(23(22)20-14-16(26)10-13-21(20)27)34(31,32)17-11-8-15(2)9-12-17/h4-14,22-23H,3H2,1-2H3
InChIKeyQCYIEGZWMNCCHC-UHFFFAOYSA-N
XLogP4.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973875
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
(3R,4S)-2-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 16232336
ethyl 1,3-dioxo-2-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-4H-isoquinoline-4-carboxylate
CID 21490823
Ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 59478946
Ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 118587988
Ethyl 3-(4,7-difluorocyclohepta-1,3,6-trien-1-yl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 145522244
Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
CID 91113029
Ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 138973403) is ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(F)ccc1F.
What is the InChIKey of ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is QCYIEGZWMNCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO5S/c1-3-33-25(30)22-18-6-4-5-7-19(18)24(29)28(23(22)20-14-16(26)10-13-21(20)27)34(31,32)17-11-8-15(2)9-12-17/h4-14,22-23H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 138973403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).