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

C22H16Cl2N4O4S — CID 42618283

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H16Cl2N4O4S/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
InChIKeyNBSRPTXQPPSWRJ-UHFFFAOYSA-N
MW503.37 g/mol
LogP3.36
Rot. Bonds4

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

2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 42618283) has the molecular formula C22H16Cl2N4O4S and a molecular weight of 503.37 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID42618283
Molecular FormulaC22H16Cl2N4O4S
Molecular Weight503.37 g/mol
Exact Mass502.03
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H16Cl2N4O4S/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
InChIKeyNBSRPTXQPPSWRJ-UHFFFAOYSA-N
XLogP3.36
TPSA114.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 53.36
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'}

Analyze 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
Isatin sulfonamide, 9c
CID 42618276
N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 24980508
N-[(4-chlorophenyl)methyl]-N-methyl-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 24981093
[5-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(3,4-dichlorophenyl)methanone
CID 44624454
1-[(4-Chlorophenyl)methyl]-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 4179077
2-(4-Chlorophenyl)-1-(5-(morpholinosulfonyl)indolin-1-yl)ethanone
CID 19258968
(3,4-dichlorophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 24243254

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile (CID 42618283) is 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is NBSRPTXQPPSWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4S/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]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
2-[1-[(3,4-dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 503.37 g/mol, XLogP of 3.36, 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]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).