methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

C18H16F3NO4S — CID 73333509

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H16F3NO4S/c1-26-17(23)13-2-3-14-11-22(9-8-12(14)10-13)27(24,25)16-6-4-15(5-7-16)18(19,20)21/h2-7,10H,8-9,11H2,1H3
InChIKeyVYDHQHYLXJYZTF-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 73333509) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID73333509
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H16F3NO4S/c1-26-17(23)13-2-3-14-11-22(9-8-12(14)10-13)27(24,25)16-6-4-15(5-7-16)18(19,20)21/h2-7,10H,8-9,11H2,1H3
InChIKeyVYDHQHYLXJYZTF-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 73333509) is methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is VYDHQHYLXJYZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-26-17(23)13-2-3-14-11-22(9-8-12(14)10-13)27(24,25)16-6-4-15(5-7-16)18(19,20)21/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 73333509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).