2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide

C21H26ClNO2S — CID 132659536

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide
SMILESCCOc1ccc(CCCNC(=O)C(CC)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO2S/c1-3-20(26-19-13-9-17(22)10-14-19)21(24)23-15-5-6-16-7-11-18(12-8-16)25-4-2/h7-14,20H,3-6,15H2,1-2H3,(H,23,24)
InChIKeyLYLPOAFVOZYLFS-UHFFFAOYSA-N
MW391.96 g/mol
LogP5.36
Rot. Bonds10

About 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide

2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide (PubChem CID 132659536) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide
PubChem CID132659536
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide
SMILESCCOc1ccc(CCCNC(=O)C(CC)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO2S/c1-3-20(26-19-13-9-17(22)10-14-19)21(24)23-15-5-6-16-7-11-18(12-8-16)25-4-2/h7-14,20H,3-6,15H2,1-2H3,(H,23,24)
InChIKeyLYLPOAFVOZYLFS-UHFFFAOYSA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.36
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

(2R)-2-(4-chlorophenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]butanamide
CID 94019624
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]butanamide
CID 30394251
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 133235789
(2R)-N-[3-(4-chlorophenyl)propyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 93488352
(2R)-2-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)butanamide
CID 93487779
2-(4-chlorophenyl)sulfanyl-N-[2-(3,5-dimethylphenoxy)ethyl]butanamide
CID 133240278
2-(4-chlorophenyl)sulfanyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240493
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 99999958
(2S)-2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 28631806
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]propanamide
CID 99999476
2-(4-chlorophenyl)sulfanyl-N-(2-phenylmethoxyethyl)butanamide
CID 133235781
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 99952119

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide (CID 132659536) is 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide is CCOc1ccc(CCCNC(=O)C(CC)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide?
The InChIKey is LYLPOAFVOZYLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2S/c1-3-20(26-19-13-9-17(22)10-14-19)21(24)23-15-5-6-16-7-11-18(12-8-16)25-4-2/h7-14,20H,3-6,15H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide?
2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide has a molecular weight of 391.96 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide is sourced from PubChem (CID 132659536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).