methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19F3N2O4S — CID 71779342

IUPACmethyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H19F3N2O4S/c1-28-18(25)24-9-8-14-4-7-17(10-15(14)11-24)23-29(26,27)12-13-2-5-16(6-3-13)19(20,21)22/h2-7,10,23H,8-9,11-12H2,1H3
InChIKeyCCRXMJDGILOCHJ-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.77
Rot. Bonds4

About methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71779342) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71779342
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Namemethyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H19F3N2O4S/c1-28-18(25)24-9-8-14-4-7-17(10-15(14)11-24)23-29(26,27)12-13-2-5-16(6-3-13)19(20,21)22/h2-7,10,23H,8-9,11-12H2,1H3
InChIKeyCCRXMJDGILOCHJ-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71779342) is methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CCRXMJDGILOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-28-18(25)24-9-8-14-4-7-17(10-15(14)11-24)23-29(26,27)12-13-2-5-16(6-3-13)19(20,21)22/h2-7,10,23H,8-9,11-12H2,1H3.
What are the key properties of methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 428.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71779342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).