4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile

C20H18Cl2N2O3S2 — CID 175274657

IUPAC4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile
SMILESN#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(S(=O)(=O)CC=CC2CNCCO2)c1
InChIInChI=1S/C20H18Cl2N2O3S2/c21-15-4-5-17(22)19(11-15)28-18-6-3-14(12-23)10-20(18)29(25,26)9-1-2-16-13-24-7-8-27-16/h1-6,10-11,16,24H,7-9,13H2
InChIKeyRSEKRSVBCORQKN-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.33
Rot. Bonds6

About 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile

4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile (PubChem CID 175274657) has the molecular formula C20H18Cl2N2O3S2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile
PubChem CID175274657
Molecular FormulaC20H18Cl2N2O3S2
Molecular Weight469.42 g/mol
Exact Mass468.01
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile
SMILESN#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(S(=O)(=O)CC=CC2CNCCO2)c1
InChIInChI=1S/C20H18Cl2N2O3S2/c21-15-4-5-17(22)19(11-15)28-18-6-3-14(12-23)10-20(18)29(25,26)9-1-2-16-13-24-7-8-27-16/h1-6,10-11,16,24H,7-9,13H2
InChIKeyRSEKRSVBCORQKN-UHFFFAOYSA-N
XLogP4.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile (CID 175274657) is 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile is N#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(S(=O)(=O)CC=CC2CNCCO2)c1.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile?
The InChIKey is RSEKRSVBCORQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S2/c21-15-4-5-17(22)19(11-15)28-18-6-3-14(12-23)10-20(18)29(25,26)9-1-2-16-13-24-7-8-27-16/h1-6,10-11,16,24H,7-9,13H2.
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile?
4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile has a molecular weight of 469.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile is sourced from PubChem (CID 175274657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).