(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide

C21H25ClN2OS — CID 11111893

IUPAC(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
SMILESCN(C)CCCCNC(=O)/C=C/c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-14H,5-6,15-16H2,1-2H3,(H,23,25)/b14-9+
InChIKeyRVXKUSLFQCZMJA-NTEUORMPSA-N
MW388.96 g/mol
LogP4.96
Rot. Bonds9

About (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide

(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide (PubChem CID 11111893) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
PubChem CID11111893
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
SMILESCN(C)CCCCNC(=O)/C=C/c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-14H,5-6,15-16H2,1-2H3,(H,23,25)/b14-9+
InChIKeyRVXKUSLFQCZMJA-NTEUORMPSA-N
XLogP4.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 54.96
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-(4-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2178457
3-(2-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2267239
(2,4-Dichlorophenyl)[2-(E-((6-hydroxyhexylamino)carbonyl)ethenyl)phenyl]sulfide
CID 9954095
3-(4-chlorophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2174683
N-{2-[(2-chlorobenzyl)thio]ethyl}-3-phenylacrylamide
CID 2260062
N-{2-[(4-chlorophenyl)thio]ethyl}-3-phenylacrylamide
CID 2279079
N-{2-[(4-chlorobenzyl)thio]ethyl}-3-phenylacrylamide
CID 2284813
3-[3-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10765913
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10837207
N-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]acetamide
CID 2806174
Acetamide, 2-((2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)thio)-N-(2-(diethylamino)ethyl)-, (+-)-
CID 3079212
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N-phenethyl-acrylamide
CID 11796777

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide (CID 11111893) is (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide is CN(C)CCCCNC(=O)/C=C/c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
The InChIKey is RVXKUSLFQCZMJA-NTEUORMPSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-14H,5-6,15-16H2,1-2H3,(H,23,25)/b14-9+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide has a molecular weight of 388.96 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide is sourced from PubChem (CID 11111893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).