(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one

C32H29NO4S — CID 134942981

IUPAC(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one
SMILESCC[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H29NO4S/c1-3-26(23-12-6-4-7-13-23)29(31(34)24-14-8-5-9-15-24)30-27-16-10-11-17-28(27)32(35)33(30)38(36,37)25-20-18-22(2)19-21-25/h4-21,26,29-30H,3H2,1-2H3/t26-,29-,30-/m1/s1
InChIKeyUFCKOVSXWAOTKT-KXTWMDTESA-N
MW523.65 g/mol
LogP6.57
Rot. Bonds8

About (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one

(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one (PubChem CID 134942981) has the molecular formula C32H29NO4S and a molecular weight of 523.65 g/mol. Its IUPAC name is (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one
PubChem CID134942981
Molecular FormulaC32H29NO4S
Molecular Weight523.65 g/mol
Exact Mass523.18
IUPAC Name(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one
SMILESCC[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H29NO4S/c1-3-26(23-12-6-4-7-13-23)29(31(34)24-14-8-5-9-15-24)30-27-16-10-11-17-28(27)32(35)33(30)38(36,37)25-20-18-22(2)19-21-25/h4-21,26,29-30H,3H2,1-2H3/t26-,29-,30-/m1/s1
InChIKeyUFCKOVSXWAOTKT-KXTWMDTESA-N
XLogP6.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
2-[2-Oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 4846830
2''-[(4-Acetyl-benzenesulfonylamino)-methyl]-biphenyl-2-carboxylic acid (1-carbamoyl-2-phenyl-ethyl)-amide
CID 11114384
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
2-({2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}methyl)-1H-isoindole-1,3(2H)-dione
CID 2920850
2-(4-Phenylphenyl)sulfonylisoindole-1,3-dione
CID 164613520
N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-4-methylbenzenesulfonamide
CID 57521379
N-[7-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)heptyl]-4-methylbenzenesulfonamide
CID 57521488
N-[8-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)octyl]-4-methylbenzenesulfonamide
CID 57521489
N-[9-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)nonyl]-4-methylbenzenesulfonamide
CID 57521585
N-[11-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)undecyl]-4-methylbenzenesulfonamide
CID 57521587
N-[12-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)dodecyl]-4-methylbenzenesulfonamide
CID 57521588

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one (CID 134942981) is (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one is CC[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one?
The InChIKey is UFCKOVSXWAOTKT-KXTWMDTESA-N. The full InChI is InChI=1S/C32H29NO4S/c1-3-26(23-12-6-4-7-13-23)29(31(34)24-14-8-5-9-15-24)30-27-16-10-11-17-28(27)32(35)33(30)38(36,37)25-20-18-22(2)19-21-25/h4-21,26,29-30H,3H2,1-2H3/t26-,29-,30-/m1/s1.
What are the key properties of (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one?
(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one has a molecular weight of 523.65 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134942981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).