2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile

C22H16Cl2N4O3S2 — CID 42618286

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIInChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
InChIKeyGZBVFIQIGWWVQS-UHFFFAOYSA-N
MW519.44 g/mol
LogP4.08
Rot. Bonds4

About 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile

2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile (PubChem CID 42618286) has the molecular formula C22H16Cl2N4O3S2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile
PubChem CID42618286
Molecular FormulaC22H16Cl2N4O3S2
Molecular Weight519.44 g/mol
Exact Mass518.00
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIInChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
InChIKeyGZBVFIQIGWWVQS-UHFFFAOYSA-N
XLogP4.08
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 54.08
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

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-[(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-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 42618290
2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618293
5-{[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]sulfonyl}-1-methyl-2,3-dihydro-1H-indol-2-one
CID 16021492
[5-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(3,4-dichlorophenyl)methanone
CID 44624454
(3,4-dichlorophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 24243254
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide
CID 59884431
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-fluorophenyl)-2-oxoindole-5-sulfonamide
CID 59908282
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-fluorophenyl)-2-oxoindole-5-sulfonamide
CID 72593481

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile (CID 42618286) is 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile?
The InChIKey is GZBVFIQIGWWVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile?
2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile has a molecular weight of 519.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).