5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide

C12H13F3N2O3S — CID 18348489

IUPAC5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
SMILESCc1ccc(S(N)(=O)=O)c2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H13F3N2O3S/c1-7-2-3-10(21(16,19)20)9-6-17(5-4-8(7)9)11(18)12(13,14)15/h2-3H,4-6H2,1H3,(H2,16,19,20)
InChIKeyRDZWEOQOBCDSJG-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.09
Rot. Bonds1

About 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide

5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide (PubChem CID 18348489) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide.

Molecular Properties

Compound Name5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
PubChem CID18348489
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
SMILESCc1ccc(S(N)(=O)=O)c2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H13F3N2O3S/c1-7-2-3-10(21(16,19)20)9-6-17(5-4-8(7)9)11(18)12(13,14)15/h2-3H,4-6H2,1H3,(H2,16,19,20)
InChIKeyRDZWEOQOBCDSJG-UHFFFAOYSA-N
XLogP1.09
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
CID 91369268
1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 169186453
ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate
CID 143422817
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 167271379
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide
CID 58629587
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
2-fluoro-3-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 65373779
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363
methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 170083839
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide?
The IUPAC name of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide (CID 18348489) is 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide.
What is the SMILES notation for 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide?
The canonical SMILES for 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide is Cc1ccc(S(N)(=O)=O)c2c1CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide?
The InChIKey is RDZWEOQOBCDSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-7-2-3-10(21(16,19)20)9-6-17(5-4-8(7)9)11(18)12(13,14)15/h2-3H,4-6H2,1H3,(H2,16,19,20).
What are the key properties of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide?
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide has a molecular weight of 322.31 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide is sourced from PubChem (CID 18348489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).