2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile

C22H18N4O3S2 — CID 42618284

IUPAC2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIInChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
InChIKeyLKNKAHRGVFTHNV-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.77
Rot. Bonds4

About 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile

2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile (PubChem CID 42618284) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile
PubChem CID42618284
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIInChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
InChIKeyLKNKAHRGVFTHNV-UHFFFAOYSA-N
XLogP2.77
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 1511494
1-Methyl-5-{[(phenylethyl)amino]sulfonyl}indolin-2-one
CID 3163725
2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278
2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618280
2-(1-Benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile
CID 42618281
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-Benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
CID 42618291
Indol-2-one, 1-methyl-5-(4-methylpiperazine-1-sulfonyl)-1,3-dihydro-
CID 1511401
1-Benzyl-5-thiomorpholinosulfonyl Isatin
CID 42618277
1H-Indole-2,3-dione, 5-((4-methyl-1-piperidinyl)sulfonyl)-1-(phenylmethyl)-
CID 73057090
1-Benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonylindole-2,3-dione
CID 73057388

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile (CID 42618284) is 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21.
What is the InChIKey of 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile?
The InChIKey is LKNKAHRGVFTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2.
What are the key properties of 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile?
2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile has a molecular weight of 450.55 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene)propanedinitrile is sourced from PubChem (CID 42618284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).