N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C21H23F3N2O5S — CID 3811520

IUPACN-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCOc1cc(CCNS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cc(OC)c1
InChIInChI=1S/C21H23F3N2O5S/c1-30-17-9-14(10-18(12-17)31-2)5-7-25-32(28,29)19-4-3-15-6-8-26(13-16(15)11-19)20(27)21(22,23)24/h3-4,9-12,25H,5-8,13H2,1-2H3
InChIKeyKZXIBTTXNAXCRG-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.67
Rot. Bonds7

About N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 3811520) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID3811520
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC NameN-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCOc1cc(CCNS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cc(OC)c1
InChIInChI=1S/C21H23F3N2O5S/c1-30-17-9-14(10-18(12-17)31-2)5-7-25-32(28,29)19-4-3-15-6-8-26(13-16(15)11-19)20(27)21(22,23)24/h3-4,9-12,25H,5-8,13H2,1-2H3
InChIKeyKZXIBTTXNAXCRG-UHFFFAOYSA-N
XLogP2.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 25039968
N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3814923
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3295046
N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70744204
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 3811520) is N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is COc1cc(CCNS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cc(OC)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is KZXIBTTXNAXCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-30-17-9-14(10-18(12-17)31-2)5-7-25-32(28,29)19-4-3-15-6-8-26(13-16(15)11-19)20(27)21(22,23)24/h3-4,9-12,25H,5-8,13H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 472.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 3811520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).