methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C14H17F3N2O4S — CID 11314566

IUPACmethyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(S(=O)(=O)NCCC(F)(F)F)cc2CN1
InChIInChI=1S/C14H17F3N2O4S/c1-23-13(20)12-7-9-2-3-11(6-10(9)8-18-12)24(21,22)19-5-4-14(15,16)17/h2-3,6,12,18-19H,4-5,7-8H2,1H3
InChIKeyYKRYQFGYXVBZRT-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.10
Rot. Bonds5

About methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 11314566) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID11314566
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Namemethyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(S(=O)(=O)NCCC(F)(F)F)cc2CN1
InChIInChI=1S/C14H17F3N2O4S/c1-23-13(20)12-7-9-2-3-11(6-10(9)8-18-12)24(21,22)19-5-4-14(15,16)17/h2-3,6,12,18-19H,4-5,7-8H2,1H3
InChIKeyYKRYQFGYXVBZRT-UHFFFAOYSA-N
XLogP1.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

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Related Compounds

7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 151735343
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566312
3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11501581
(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 141182684
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422169
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 11314566) is methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(S(=O)(=O)NCCC(F)(F)F)cc2CN1.
What is the InChIKey of methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is YKRYQFGYXVBZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-23-13(20)12-7-9-2-3-11(6-10(9)8-18-12)24(21,22)19-5-4-14(15,16)17/h2-3,6,12,18-19H,4-5,7-8H2,1H3.
What are the key properties of methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 11314566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).