2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione

C25H23NO4S2 — CID 1204970

IUPAC2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione
SMILESCc1c(SCC(C)C)cc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23NO4S2/c1-16(2)15-31-22-13-18(26-24(27)20-11-7-8-12-21(20)25(26)28)14-23(17(22)3)32(29,30)19-9-5-4-6-10-19/h4-14,16H,15H2,1-3H3
InChIKeyIXBBXSBHIPLYSH-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.38
Rot. Bonds6

About 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione

2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione (PubChem CID 1204970) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione
PubChem CID1204970
Molecular FormulaC25H23NO4S2
Molecular Weight465.60 g/mol
Exact Mass465.11
IUPAC Name2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione
SMILESCc1c(SCC(C)C)cc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23NO4S2/c1-16(2)15-31-22-13-18(26-24(27)20-11-7-8-12-21(20)25(26)28)14-23(17(22)3)32(29,30)19-9-5-4-6-10-19/h4-14,16H,15H2,1-3H3
InChIKeyIXBBXSBHIPLYSH-UHFFFAOYSA-N
XLogP5.38
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione (CID 1204970) is 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione is Cc1c(SCC(C)C)cc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione?
The InChIKey is IXBBXSBHIPLYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-16(2)15-31-22-13-18(26-24(27)20-11-7-8-12-21(20)25(26)28)14-23(17(22)3)32(29,30)19-9-5-4-6-10-19/h4-14,16H,15H2,1-3H3.
What are the key properties of 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione?
2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione has a molecular weight of 465.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-4-methyl-5-(2-methylpropylsulfanyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1204970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).