(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide

C20H22Cl2N2OS — CID 11463977

IUPAC(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCNC(=O)/C=C/c1ccccc1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H22Cl2N2OS/c1-24(2)11-5-10-23-20(25)9-8-15-6-3-4-7-19(15)26-18-13-16(21)12-17(22)14-18/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,23,25)/b9-8+
InChIKeyDMUCVIDIFKQPPR-CMDGGOBGSA-N
MW409.38 g/mol
LogP5.23
Rot. Bonds8

About (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide

(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 11463977) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
PubChem CID11463977
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCNC(=O)/C=C/c1ccccc1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H22Cl2N2OS/c1-24(2)11-5-10-23-20(25)9-8-15-6-3-4-7-19(15)26-18-13-16(21)12-17(22)14-18/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,23,25)/b9-8+
InChIKeyDMUCVIDIFKQPPR-CMDGGOBGSA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 68984516
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide
CID 10065921
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide
CID 10247765
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide
CID 6441423
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(2-ethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 43008492

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 11463977) is (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide is CN(C)CCCNC(=O)/C=C/c1ccccc1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The InChIKey is DMUCVIDIFKQPPR-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-24(2)11-5-10-23-20(25)9-8-15-6-3-4-7-19(15)26-18-13-16(21)12-17(22)14-18/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,23,25)/b9-8+.
What are the key properties of (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 409.38 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 11463977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).