6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one

C20H18ClFN2O3S — CID 51134045

IUPAC6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=C3C(=O)Nc4cc(Cl)ccc43)CC2)cc1F
InChIInChI=1S/C20H18ClFN2O3S/c1-12-2-4-15(11-17(12)22)28(26,27)24-8-6-13(7-9-24)19-16-5-3-14(21)10-18(16)23-20(19)25/h2-5,10-11H,6-9H2,1H3,(H,23,25)
InChIKeyZPUQDSGCEBXOCZ-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.98
Rot. Bonds2

About 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one

6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one (PubChem CID 51134045) has the molecular formula C20H18ClFN2O3S and a molecular weight of 420.89 g/mol. Its IUPAC name is 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one
PubChem CID51134045
Molecular FormulaC20H18ClFN2O3S
Molecular Weight420.89 g/mol
Exact Mass420.07
IUPAC Name6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=C3C(=O)Nc4cc(Cl)ccc43)CC2)cc1F
InChIInChI=1S/C20H18ClFN2O3S/c1-12-2-4-15(11-17(12)22)28(26,27)24-8-6-13(7-9-24)19-16-5-3-14(21)10-18(16)23-20(19)25/h2-5,10-11H,6-9H2,1H3,(H,23,25)
InChIKeyZPUQDSGCEBXOCZ-UHFFFAOYSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-cyclopentylidene-1H-indol-2-one
CID 50760015
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
3-cyclopentylidene-5-piperidin-1-ylsulfonyl-1H-indol-2-one
CID 50760016
(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid
CID 69259423
6-chloro-3-(1-methylpyrrolidin-2-ylidene)-1H-indol-2-one
CID 56626082
3-cyclopentylidene-5-(4-methylpiperidin-1-yl)sulfonyl-1H-indol-2-one
CID 50759969
3-cyclopentylidene-5-morpholin-4-ylsulfonyl-1H-indol-2-one
CID 50760017
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one (CID 51134045) is 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one is Cc1ccc(S(=O)(=O)N2CCC(=C3C(=O)Nc4cc(Cl)ccc43)CC2)cc1F.
What is the InChIKey of 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one?
The InChIKey is ZPUQDSGCEBXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S/c1-12-2-4-15(11-17(12)22)28(26,27)24-8-6-13(7-9-24)19-16-5-3-14(21)10-18(16)23-20(19)25/h2-5,10-11H,6-9H2,1H3,(H,23,25).
What are the key properties of 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one?
6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one has a molecular weight of 420.89 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-ylidene]-1H-indol-2-one is sourced from PubChem (CID 51134045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).