2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile

C21H14Cl2N4O3S — CID 42618290

IUPAC2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIInChI=1S/C21H14Cl2N4O3S/c22-17-4-2-13(8-18(17)23)12-27-19-5-3-15(31(29,30)26-6-1-7-26)9-16(19)20(21(27)28)14(10-24)11-25/h2-5,8-9H,1,6-7,12H2
InChIKeyRAEYMJUJEXDUSW-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.74
Rot. Bonds4

About 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile

2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 42618290) has the molecular formula C21H14Cl2N4O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID42618290
Molecular FormulaC21H14Cl2N4O3S
Molecular Weight473.34 g/mol
Exact Mass472.02
IUPAC Name2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIInChI=1S/C21H14Cl2N4O3S/c22-17-4-2-13(8-18(17)23)12-27-19-5-3-15(31(29,30)26-6-1-7-26)9-16(19)20(21(27)28)14(10-24)11-25/h2-5,8-9H,1,6-7,12H2
InChIKeyRAEYMJUJEXDUSW-UHFFFAOYSA-N
XLogP3.74
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618280
2-[1-[(3,4-Dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
CID 42618283
2-[1-(3,4-Dichlorobenzyl)-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CID 42618286
2-[5-(Azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile
CID 42618288
2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618293
N-[2-(4-chlorophenyl)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 16021478
1-[(3,4-Dichlorophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
CID 166625316
[5-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(3,4-dichlorophenyl)methanone
CID 44624454
N-[(4-chlorophenyl)methyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 16034559
(3,4-dichlorophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 24243254
(3E)-3-[(4-chlorophenyl)methylidene]-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide
CID 162525062
1-(4-chloro-2-fluorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765921

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile (CID 42618290) is 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21.
What is the InChIKey of 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is RAEYMJUJEXDUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O3S/c22-17-4-2-13(8-18(17)23)12-27-19-5-3-15(31(29,30)26-6-1-7-26)9-16(19)20(21(27)28)14(10-24)11-25/h2-5,8-9H,1,6-7,12H2.
What are the key properties of 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 473.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).