methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H18FNO4S — CID 59677069

IUPACmethyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(F)cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18FNO4S/c1-12-3-7-16(8-4-12)25(22,23)20-11-14-9-15(19)6-5-13(14)10-17(20)18(21)24-2/h3-9,17H,10-11H2,1-2H3
InChIKeyFCJQNBQLMURCIL-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.42
Rot. Bonds3

About methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 59677069) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID59677069
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namemethyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(F)cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18FNO4S/c1-12-3-7-16(8-4-12)25(22,23)20-11-14-9-15(19)6-5-13(14)10-17(20)18(21)24-2/h3-9,17H,10-11H2,1-2H3
InChIKeyFCJQNBQLMURCIL-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 59677069) is methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(F)cc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is FCJQNBQLMURCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-12-3-7-16(8-4-12)25(22,23)20-11-14-9-15(19)6-5-13(14)10-17(20)18(21)24-2/h3-9,17H,10-11H2,1-2H3.
What are the key properties of methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 59677069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).