ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate

C25H24ClNO4S — CID 101483929

IUPACethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)cc2c1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C25H24ClNO4S/c1-3-31-25(28)24-15-19(18-6-8-21(26)9-7-18)14-20-16-27(13-12-23(20)24)32(29,30)22-10-4-17(2)5-11-22/h4-11,14-15H,3,12-13,16H2,1-2H3
InChIKeySIXGAMKVZUUUPQ-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.24
Rot. Bonds5

About ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate

ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate (PubChem CID 101483929) has the molecular formula C25H24ClNO4S and a molecular weight of 469.99 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate
PubChem CID101483929
Molecular FormulaC25H24ClNO4S
Molecular Weight469.99 g/mol
Exact Mass469.11
IUPAC Nameethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)cc2c1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C25H24ClNO4S/c1-3-31-25(28)24-15-19(18-6-8-21(26)9-7-18)14-20-16-27(13-12-23(20)24)32(29,30)22-10-4-17(2)5-11-22/h4-11,14-15H,3,12-13,16H2,1-2H3
InChIKeySIXGAMKVZUUUPQ-UHFFFAOYSA-N
XLogP5.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate (CID 101483929) is ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)cc2c1CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The InChIKey is SIXGAMKVZUUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4S/c1-3-31-25(28)24-15-19(18-6-8-21(26)9-7-18)14-20-16-27(13-12-23(20)24)32(29,30)22-10-4-17(2)5-11-22/h4-11,14-15H,3,12-13,16H2,1-2H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate?
ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate has a molecular weight of 469.99 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylate is sourced from PubChem (CID 101483929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).