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

C27H21NO3S — CID 135017038

IUPAC(3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H21NO3S/c1-19-11-17-23(18-12-19)32(30,31)28-26(24-9-5-6-10-25(24)27(28)29)22-15-13-21(14-16-22)20-7-3-2-4-8-20/h2-18,26H,1H3/t26-/m0/s1
InChIKeyWJOFOYGFZWWPSK-SANMLTNESA-N
MW439.54 g/mol
LogP5.60
Rot. Bonds4

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

(3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one (PubChem CID 135017038) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one
PubChem CID135017038
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name(3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H21NO3S/c1-19-11-17-23(18-12-19)32(30,31)28-26(24-9-5-6-10-25(24)27(28)29)22-15-13-21(14-16-22)20-7-3-2-4-8-20/h2-18,26H,1H3/t26-/m0/s1
InChIKeyWJOFOYGFZWWPSK-SANMLTNESA-N
XLogP5.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,3-Dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 323350
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3908167
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
2-[(4-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382212
4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
2-methyl-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431519
N-hydroxy-2-phenyl-4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 162660277
2-((4-Methylphenyl)sulfonyl)-1H-isoindole-1,3(2H)-dione
CID 214133
N-(4-sulfamoylbenzyl)biphenyl-4-carboxamide
CID 1150885
2-{2-[(2-Naphthylsulfonyl)amino]ethyl}isoindolin-1-one
CID 1960218

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one (CID 135017038) is (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one?
The InChIKey is WJOFOYGFZWWPSK-SANMLTNESA-N. The full InChI is InChI=1S/C27H21NO3S/c1-19-11-17-23(18-12-19)32(30,31)28-26(24-9-5-6-10-25(24)27(28)29)22-15-13-21(14-16-22)20-7-3-2-4-8-20/h2-18,26H,1H3/t26-/m0/s1.
What are the key properties of (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one?
(3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one has a molecular weight of 439.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 135017038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).