(3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one

C16H12ClNO3S — CID 52946328

IUPAC(3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H12ClNO3S/c1-22(20,21)12-5-2-10(3-6-12)8-14-13-7-4-11(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeySBWAYPHCJJARIX-RIYZIHGNSA-N
MW333.80 g/mol
LogP3.24
Rot. Bonds2

About (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (PubChem CID 52946328) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
PubChem CID52946328
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name(3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H12ClNO3S/c1-22(20,21)12-5-2-10(3-6-12)8-14-13-7-4-11(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeySBWAYPHCJJARIX-RIYZIHGNSA-N
XLogP3.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-4-(methylsulfonyl)benzamide
CID 2747545
E-5-Chloro-3-[[4-(sulfamoyl)phenyl]methylene]-indolin-2-one
CID 52944063
N-(3-chlorophenyl)-4-(methylsulfonyl)benzamide
CID 2747546
E-5-Fluoro-3-[[4-(methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52943855
E-3-[[4-(Methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52946283
E-5-Chloro-3-[[4-(methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52948772
Benzanilide, 4'-chloro-4-(isopropylsulfonyl)-
CID 205663
Benzanilide, 3',4'-dichloro-4-(isopropylsulfonyl)-
CID 210046
(3E)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962903
(3E)-6-chloro-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 2347102
E-5-Methyl-3-[[4-(methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52945104
E-6-Chloro-3-[[4-(sulfamoyl)phenyl]methylene]-indolin-2-one
CID 52946315

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (CID 52946328) is (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is SBWAYPHCJJARIX-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-22(20,21)12-5-2-10(3-6-12)8-14-13-7-4-11(17)9-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+.
What are the key properties of (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 333.80 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 52946328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).