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

C22H18N2O5S — CID 122205455

IUPAC(3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-15-11-13-17(14-12-15)30(28,29)23-20(16-7-3-2-4-8-16)21(24(26)27)18-9-5-6-10-19(18)22(23)25/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyTXKBOQVFSINOAJ-RTWAWAEBSA-N
MW422.46 g/mol
LogP3.90
Rot. Bonds4

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

(3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 122205455) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
PubChem CID122205455
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-15-11-13-17(14-12-15)30(28,29)23-20(16-7-3-2-4-8-16)21(24(26)27)18-9-5-6-10-19(18)22(23)25/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyTXKBOQVFSINOAJ-RTWAWAEBSA-N
XLogP3.90
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.90
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)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one (CID 122205455) is (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is TXKBOQVFSINOAJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-15-11-13-17(14-12-15)30(28,29)23-20(16-7-3-2-4-8-16)21(24(26)27)18-9-5-6-10-19(18)22(23)25/h2-14,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 422.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).