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

C21H27ClN2OS — CID 69281023

IUPAC3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide
SMILESCN(C)CCCCNC(=O)CCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2OS/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/h3-4,7-8,10-13H,5-6,9,14-16H2,1-2H3,(H,23,25)
InChIKeyLFPKFOQOKBFLTQ-UHFFFAOYSA-N
MW390.98 g/mol
LogP4.88
Rot. Bonds10

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

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide (PubChem CID 69281023) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide
PubChem CID69281023
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide
SMILESCN(C)CCCCNC(=O)CCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2OS/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/h3-4,7-8,10-13H,5-6,9,14-16H2,1-2H3,(H,23,25)
InChIKeyLFPKFOQOKBFLTQ-UHFFFAOYSA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide
CID 11726259
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide
CID 147253871
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
CID 10319938
N-[3-(dimethylamino)propyl]-4-(2-fluorophenyl)butanamide
CID 110408284
N-[[2-(2,4-dichlorophenyl)sulfanylphenyl]methyl]-N',N'-dimethylbutane-1,4-diamine
CID 59066651
[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
CID 18520292
3-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]propanamide
CID 109016879
N-[4-(4-chlorophenoxy)butyl]-3-(2-hydroxyphenyl)propanamide
CID 31676938
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
4-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 63323737
N-(3-aminopropyl)-3-(2-chlorophenyl)propanamide
CID 94687820
N'-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]propanediamide
CID 108944155

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide (CID 69281023) is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide is CN(C)CCCCNC(=O)CCc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide?
The InChIKey is LFPKFOQOKBFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2OS/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/h3-4,7-8,10-13H,5-6,9,14-16H2,1-2H3,(H,23,25).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide?
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide has a molecular weight of 390.98 g/mol, XLogP of 4.88, 10 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]propanamide is sourced from PubChem (CID 69281023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).