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

C22H17BrN2O5S — CID 122205463

IUPAC(3R,4S)-3-(2-bromophenyl)-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]2c2ccccc2Br)cc1
InChIInChI=1S/C22H17BrN2O5S/c1-14-10-12-15(13-11-14)31(29,30)24-20(18-8-4-5-9-19(18)23)21(25(27)28)16-6-2-3-7-17(16)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyYHWQZWUQDOEGAS-RTWAWAEBSA-N
MW501.36 g/mol
LogP4.66
Rot. Bonds4

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

(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one (PubChem CID 122205463) has the molecular formula C22H17BrN2O5S and a molecular weight of 501.36 g/mol. Its IUPAC name is (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
PubChem CID122205463
Molecular FormulaC22H17BrN2O5S
Molecular Weight501.36 g/mol
Exact Mass500.00
IUPAC Name(3R,4S)-3-(2-bromophenyl)-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]2c2ccccc2Br)cc1
InChIInChI=1S/C22H17BrN2O5S/c1-14-10-12-15(13-11-14)31(29,30)24-20(18-8-4-5-9-19(18)23)21(25(27)28)16-6-2-3-7-17(16)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1
InChIKeyYHWQZWUQDOEGAS-RTWAWAEBSA-N
XLogP4.66
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.66
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-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205464
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 52912662
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
CID 102265160
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
CID 18703634
[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane
CID 177434299
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one (CID 122205463) is (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-3-(2-bromophenyl)-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]2c2ccccc2Br)cc1.
What is the InChIKey of (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
The InChIKey is YHWQZWUQDOEGAS-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H17BrN2O5S/c1-14-10-12-15(13-11-14)31(29,30)24-20(18-8-4-5-9-19(18)23)21(25(27)28)16-6-2-3-7-17(16)22(24)26/h2-13,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one?
(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one has a molecular weight of 501.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).