2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide

C20H24ClNO3S — CID 95091670

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CSCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H24ClNO3S/c1-24-18-10-7-15(12-19(18)25-2)4-3-11-22-20(23)14-26-13-16-5-8-17(21)9-6-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,23)
InChIKeyVPQADFTYPKGROB-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.34
Rot. Bonds10

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (PubChem CID 95091670) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
PubChem CID95091670
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CSCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H24ClNO3S/c1-24-18-10-7-15(12-19(18)25-2)4-3-11-22-20(23)14-26-13-16-5-8-17(21)9-6-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,23)
InChIKeyVPQADFTYPKGROB-UHFFFAOYSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
CID 95091662
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
2-(4-chlorophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
CID 132659526
N-[2-(4-chlorophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]acetamide
CID 8928835
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(methylamino)acetamide
CID 119754650
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203
(2S)-2-(4-chlorophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 99647029
N-[2-[3-(4-chlorophenyl)propylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 60614192
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 100556342
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633274
2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30833258

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (CID 95091670) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CSCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The InChIKey is VPQADFTYPKGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-24-18-10-7-15(12-19(18)25-2)4-3-11-22-20(23)14-26-13-16-5-8-17(21)9-6-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide has a molecular weight of 393.94 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 95091670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).