methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate

C18H16F3NO4S — CID 135013588

IUPACmethyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16F3NO4S/c1-26-16(23)17(18(19,20)21)11-13-7-5-6-8-14(13)12-22(17)27(24,25)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3
InChIKeyWNUUUFFNKSVVMX-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate

methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate (PubChem CID 135013588) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate
PubChem CID135013588
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Namemethyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16F3NO4S/c1-26-16(23)17(18(19,20)21)11-13-7-5-6-8-14(13)12-22(17)27(24,25)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3
InChIKeyWNUUUFFNKSVVMX-UHFFFAOYSA-N
XLogP2.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate (CID 135013588) is methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate is COC(=O)C1(C(F)(F)F)Cc2ccccc2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate?
The InChIKey is WNUUUFFNKSVVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-26-16(23)17(18(19,20)21)11-13-7-5-6-8-14(13)12-22(17)27(24,25)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate?
methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 135013588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).