N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H16F3N3O3S — CID 3850952

IUPACN-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(N1CCc2ccc(S(=O)(=O)Nc3cccc4ncccc34)cc2C1)C(F)(F)F
InChIInChI=1S/C20H16F3N3O3S/c21-20(22,23)19(27)26-10-8-13-6-7-15(11-14(13)12-26)30(28,29)25-18-5-1-4-17-16(18)3-2-9-24-17/h1-7,9,11,25H,8,10,12H2
InChIKeyLKUPRNOUWMLZRF-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.48
Rot. Bonds3

About N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 3850952) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID3850952
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC NameN-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(N1CCc2ccc(S(=O)(=O)Nc3cccc4ncccc34)cc2C1)C(F)(F)F
InChIInChI=1S/C20H16F3N3O3S/c21-20(22,23)19(27)26-10-8-13-6-7-15(11-14(13)12-26)30(28,29)25-18-5-1-4-17-16(18)3-2-9-24-17/h1-7,9,11,25H,8,10,12H2
InChIKeyLKUPRNOUWMLZRF-UHFFFAOYSA-N
XLogP3.48
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-(2-bromo-4-propan-2-ylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3573165
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70761395
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3814923
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841

Frequently Asked Questions

What is the IUPAC name of N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 3850952) is N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is O=C(N1CCc2ccc(S(=O)(=O)Nc3cccc4ncccc34)cc2C1)C(F)(F)F.
What is the InChIKey of N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is LKUPRNOUWMLZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c21-20(22,23)19(27)26-10-8-13-6-7-15(11-14(13)12-26)30(28,29)25-18-5-1-4-17-16(18)3-2-9-24-17/h1-7,9,11,25H,8,10,12H2.
What are the key properties of N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 435.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 3850952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).