2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide

C20H18Cl2N2O3S — CID 10526944

IUPAC2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O3S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(23)26)2-6-19(25)24-7-9-27-10-8-24/h1-6,11-12H,7-10H2,(H2,23,26)/b6-2+
InChIKeySVYQDCOHYDAZPE-QHHAFSJGSA-N
MW437.35 g/mol
LogP4.12
Rot. Bonds5

About 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide

2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide (PubChem CID 10526944) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide
PubChem CID10526944
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O3S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(23)26)2-6-19(25)24-7-9-27-10-8-24/h1-6,11-12H,7-10H2,(H2,23,26)/b6-2+
InChIKeySVYQDCOHYDAZPE-QHHAFSJGSA-N
XLogP4.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Dichloro-phenylsulfanyl)-5-(3-morpholin-4-yl-3-oxo-propenyl)-benzaldehyde
CID 10477315
[4-[(4-Chlorophenyl)sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 824493
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739377
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 16196174
N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-4-(morpholin-4-ylmethyl)benzamide
CID 1737283
4-{4-[(4-Chlorophenyl)sulfonyl]benzoyl}morpholine
CID 3146247
3-[4-(2,4-Dichloro-phenylsulfanyl)-3-(3-morpholin-4-yl-3-oxo-propenyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10769686
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10816124
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10816955
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 2111804
[3-[(2,5-Dichlorophenyl)sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 33236781
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide chloride
CID 53350879

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide (CID 10526944) is 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide is NC(=O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide?
The InChIKey is SVYQDCOHYDAZPE-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(23)26)2-6-19(25)24-7-9-27-10-8-24/h1-6,11-12H,7-10H2,(H2,23,26)/b6-2+.
What are the key properties of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide?
2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide has a molecular weight of 437.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 10526944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).