diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate

C24H25Cl3N2O7S — CID 71813936

IUPACdiethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1C(=O)OCC)C(NC(=O)C(Cl)(Cl)Cl)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H25Cl3N2O7S/c1-4-35-21(30)17-11-8-15-12-29(37(33,34)16-9-6-14(3)7-10-16)13-18(28-23(32)24(25,26)27)19(15)20(17)22(31)36-5-2/h6-11,18H,4-5,12-13H2,1-3H3,(H,28,32)
InChIKeyORERBOINQJJIGR-UHFFFAOYSA-N
MW591.90 g/mol
LogP4.08
Rot. Bonds7

About diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate

diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate (PubChem CID 71813936) has the molecular formula C24H25Cl3N2O7S and a molecular weight of 591.90 g/mol. Its IUPAC name is diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate
PubChem CID71813936
Molecular FormulaC24H25Cl3N2O7S
Molecular Weight591.90 g/mol
Exact Mass590.04
IUPAC Namediethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1C(=O)OCC)C(NC(=O)C(Cl)(Cl)Cl)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H25Cl3N2O7S/c1-4-35-21(30)17-11-8-15-12-29(37(33,34)16-9-6-14(3)7-10-16)13-18(28-23(32)24(25,26)27)19(15)20(17)22(31)36-5-2/h6-11,18H,4-5,12-13H2,1-3H3,(H,28,32)
InChIKeyORERBOINQJJIGR-UHFFFAOYSA-N
XLogP4.08
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate?
The IUPAC name of diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate (CID 71813936) is diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate is CCOC(=O)c1ccc2c(c1C(=O)OCC)C(NC(=O)C(Cl)(Cl)Cl)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate?
The InChIKey is ORERBOINQJJIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N2O7S/c1-4-35-21(30)17-11-8-15-12-29(37(33,34)16-9-6-14(3)7-10-16)13-18(28-23(32)24(25,26)27)19(15)20(17)22(31)36-5-2/h6-11,18H,4-5,12-13H2,1-3H3,(H,28,32).
What are the key properties of diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate?
diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate has a molecular weight of 591.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate is sourced from PubChem (CID 71813936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).