(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one

C22H17FN2O5S — CID 122205466

IUPAC(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3cc(F)ccc3[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H17FN2O5S/c1-14-7-10-17(11-8-14)31(29,30)24-20(15-5-3-2-4-6-15)21(25(27)28)18-12-9-16(23)13-19(18)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyTZDRSWWSHJUHMU-RTWAWAEBSA-N
MW440.45 g/mol
LogP4.04
Rot. Bonds4

About (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one

(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 122205466) has the molecular formula C22H17FN2O5S and a molecular weight of 440.45 g/mol. Its IUPAC name is (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
PubChem CID122205466
Molecular FormulaC22H17FN2O5S
Molecular Weight440.45 g/mol
Exact Mass440.08
IUPAC Name(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3cc(F)ccc3[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H17FN2O5S/c1-14-7-10-17(11-8-14)31(29,30)24-20(15-5-3-2-4-6-15)21(25(27)28)18-12-9-16(23)13-19(18)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyTZDRSWWSHJUHMU-RTWAWAEBSA-N
XLogP4.04
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.04
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'}

Analyze (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one (CID 122205466) is (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3cc(F)ccc3[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is TZDRSWWSHJUHMU-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H17FN2O5S/c1-14-7-10-17(11-8-14)31(29,30)24-20(15-5-3-2-4-6-15)21(25(27)28)18-12-9-16(23)13-19(18)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one?
(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 440.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).