(3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one

C23H20N2O5S — CID 122205456

IUPAC(3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc([C@@H]2[C@@H]([N+](=O)[O-])c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N2O5S/c1-15-7-11-17(12-8-15)21-22(25(27)28)19-5-3-4-6-20(19)23(26)24(21)31(29,30)18-13-9-16(2)10-14-18/h3-14,21-22H,1-2H3/t21-,22+/m1/s1
InChIKeyRTHMUYTZQZKZNN-YADHBBJMSA-N
MW436.49 g/mol
LogP4.21
Rot. Bonds4

About (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one

(3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one (PubChem CID 122205456) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
PubChem CID122205456
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc([C@@H]2[C@@H]([N+](=O)[O-])c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N2O5S/c1-15-7-11-17(12-8-15)21-22(25(27)28)19-5-3-4-6-20(19)23(26)24(21)31(29,30)18-13-9-16(2)10-14-18/h3-14,21-22H,1-2H3/t21-,22+/m1/s1
InChIKeyRTHMUYTZQZKZNN-YADHBBJMSA-N
XLogP4.21
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one (CID 122205456) is (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one is Cc1ccc([C@@H]2[C@@H]([N+](=O)[O-])c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The InChIKey is RTHMUYTZQZKZNN-YADHBBJMSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-15-7-11-17(12-8-15)21-22(25(27)28)19-5-3-4-6-20(19)23(26)24(21)31(29,30)18-13-9-16(2)10-14-18/h3-14,21-22H,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
(3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).