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

C21H25ClN2OS — CID 66878770

IUPAC3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
SMILESCN(C)CCCCNC(=O)C=Cc1ccccc1Sc1ccc(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)
InChIKeyRVXKUSLFQCZMJA-UHFFFAOYSA-N
MW388.96 g/mol
LogP4.96
Rot. Bonds9

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

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide (PubChem CID 66878770) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
PubChem CID66878770
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
SMILESCN(C)CCCCNC(=O)C=Cc1ccccc1Sc1ccc(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)
InChIKeyRVXKUSLFQCZMJA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide (CID 66878770) is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide is CN(C)CCCCNC(=O)C=Cc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
The InChIKey is RVXKUSLFQCZMJA-UHFFFAOYSA-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).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide?
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 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide is sourced from PubChem (CID 66878770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).