2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile

C22H18N4O4S — CID 42618281

IUPAC2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H18N4O4S/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
InChIKeySVXIMJZTXHKICO-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.06
Rot. Bonds4

About 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile

2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile (PubChem CID 42618281) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile
PubChem CID42618281
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H18N4O4S/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
InChIKeySVXIMJZTXHKICO-UHFFFAOYSA-N
XLogP2.06
TPSA114.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.06
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
2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278
2-[1-[(3,4-Dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
CID 42618283
2-[(1-Benzyl-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CID 42618284
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
1-Methyl-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 4614896
2,3-Dihydroindol-1-yl-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 3587175
1-Acetyl-5-(morpholin-4-ylsulfonyl)indoline
CID 866906
ethyl 1-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]piperidine-4-carboxylate
CID 1510172
2-(4-Morpholin-4-ylsulfonylphenyl)-1,2-benzothiazol-3-one
CID 2325814
Indol-2-one, 1-methyl-5-(4-methylpiperazine-1-sulfonyl)-1,3-dihydro-
CID 1511401

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile (CID 42618281) is 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile?
The InChIKey is SVXIMJZTXHKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/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-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile?
2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile has a molecular weight of 434.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)propanedinitrile is sourced from PubChem (CID 42618281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).