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

C22H17FN2O5S — CID 122205464

IUPAC(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN2O5S/c1-14-6-12-17(13-7-14)31(29,30)24-20(15-8-10-16(23)11-9-15)21(25(27)28)18-4-2-3-5-19(18)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyOSASDJCHJYJVEJ-RTWAWAEBSA-N
MW440.45 g/mol
LogP4.04
Rot. Bonds4

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

(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one (PubChem CID 122205464) has the molecular formula C22H17FN2O5S and a molecular weight of 440.45 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
PubChem CID122205464
Molecular FormulaC22H17FN2O5S
Molecular Weight440.45 g/mol
Exact Mass440.08
IUPAC Name(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN2O5S/c1-14-6-12-17(13-7-14)31(29,30)24-20(15-8-10-16(23)11-9-15)21(25(27)28)18-4-2-3-5-19(18)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyOSASDJCHJYJVEJ-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'}

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Related Compounds

(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205463
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 52912662
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
CID 102265160
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one (CID 122205464) is (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The InChIKey is OSASDJCHJYJVEJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H17FN2O5S/c1-14-6-12-17(13-7-14)31(29,30)24-20(15-8-10-16(23)11-9-15)21(25(27)28)18-4-2-3-5-19(18)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-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)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).