methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C23H17ClN2O7S — CID 139050054

IUPACmethyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O7S/c1-33-23(28)20-18-4-2-3-5-19(18)22(27)25(21(20)14-6-8-15(24)9-7-14)34(31,32)17-12-10-16(11-13-17)26(29)30/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyCVQUSOSNUPKWBR-RTWAWAEBSA-N
MW500.92 g/mol
LogP4.09
Rot. Bonds5

About methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 139050054) has the molecular formula C23H17ClN2O7S and a molecular weight of 500.92 g/mol. Its IUPAC name is methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID139050054
Molecular FormulaC23H17ClN2O7S
Molecular Weight500.92 g/mol
Exact Mass500.04
IUPAC Namemethyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O7S/c1-33-23(28)20-18-4-2-3-5-19(18)22(27)25(21(20)14-6-8-15(24)9-7-14)34(31,32)17-12-10-16(11-13-17)26(29)30/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyCVQUSOSNUPKWBR-RTWAWAEBSA-N
XLogP4.09
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.92
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Related Compounds

Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
Ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294380
methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 139050055
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813120
methyl (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 118421492
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118588004
(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
CID 172694219
(3S)-3-[(E)-2-(2-chlorophenyl)ethenyl]-2-(4-nitrophenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 172822497
(3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-nitrophenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 172858307
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
ethyl (3R,4R)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 66560667
2-[(4-Chlorophenyl)methyl]-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 74323206

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 139050054) is methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is COC(=O)[C@@H]1c2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is CVQUSOSNUPKWBR-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H17ClN2O7S/c1-33-23(28)20-18-4-2-3-5-19(18)22(27)25(21(20)14-6-8-15(24)9-7-14)34(31,32)17-12-10-16(11-13-17)26(29)30/h2-13,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 500.92 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 139050054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).