ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

C25H22ClNO5S — CID 66560667

IUPACethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(Cl)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H22ClNO5S/c1-3-32-25(29)22-20-14-11-18(26)15-21(20)24(28)27(23(22)17-7-5-4-6-8-17)33(30,31)19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3/t22-,23+/m1/s1
InChIKeyILBITYOIDBXYCN-PKTZIBPZSA-N
MW483.97 g/mol
LogP4.88
Rot. Bonds5

About ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 66560667) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID66560667
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Nameethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2ccc(Cl)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H22ClNO5S/c1-3-32-25(29)22-20-14-11-18(26)15-21(20)24(28)27(23(22)17-7-5-4-6-8-17)33(30,31)19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3/t22-,23+/m1/s1
InChIKeyILBITYOIDBXYCN-PKTZIBPZSA-N
XLogP4.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (CID 66560667) is ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)[C@@H]1c2ccc(Cl)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is ILBITYOIDBXYCN-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-3-32-25(29)22-20-14-11-18(26)15-21(20)24(28)27(23(22)17-7-5-4-6-8-17)33(30,31)19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 483.97 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 66560667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).