(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C21H16BrNO3S — CID 102078400

IUPAC(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO3S/c1-14-6-12-17(13-7-14)27(25,26)23-20(15-8-10-16(22)11-9-15)18-4-2-3-5-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1
InChIKeyFLDMABDZJZUWSB-FQEVSTJZSA-N
MW442.33 g/mol
LogP4.69
Rot. Bonds3

About (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 102078400) has the molecular formula C21H16BrNO3S and a molecular weight of 442.33 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID102078400
Molecular FormulaC21H16BrNO3S
Molecular Weight442.33 g/mol
Exact Mass441.00
IUPAC Name(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO3S/c1-14-6-12-17(13-7-14)27(25,26)23-20(15-8-10-16(22)11-9-15)18-4-2-3-5-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1
InChIKeyFLDMABDZJZUWSB-FQEVSTJZSA-N
XLogP4.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205463
(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205464
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 138973498
2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
CID 25243699
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 52912662
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 102078400) is (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is FLDMABDZJZUWSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16BrNO3S/c1-14-6-12-17(13-7-14)27(25,26)23-20(15-8-10-16(22)11-9-15)18-4-2-3-5-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 442.33 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 102078400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).