2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide

C20H23ClFNO3S — CID 100532693

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)CSCc2ccc(Cl)cc2F)cc1OCC
InChIInChI=1S/C20H23ClFNO3S/c1-3-25-18-8-5-14(9-19(18)26-4-2)11-23-20(24)13-27-12-15-6-7-16(21)10-17(15)22/h5-10H,3-4,11-13H2,1-2H3,(H,23,24)
InChIKeyZHTOVOXXBDHDOX-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.83
Rot. Bonds10

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide (PubChem CID 100532693) has the molecular formula C20H23ClFNO3S and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
PubChem CID100532693
Molecular FormulaC20H23ClFNO3S
Molecular Weight411.93 g/mol
Exact Mass411.11
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)CSCc2ccc(Cl)cc2F)cc1OCC
InChIInChI=1S/C20H23ClFNO3S/c1-3-25-18-8-5-14(9-19(18)26-4-2)11-23-20(24)13-27-12-15-6-7-16(21)10-17(15)22/h5-10H,3-4,11-13H2,1-2H3,(H,23,24)
InChIKeyZHTOVOXXBDHDOX-UHFFFAOYSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 100556342
2-(2,4-dichlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 99993644
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
CID 4083010
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
2-[4-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-2-methoxyphenoxy]-N,N-dimethylacetamide
CID 46469912
3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 4988113
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 99958957
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide (CID 100532693) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide is CCOc1ccc(CNC(=O)CSCc2ccc(Cl)cc2F)cc1OCC.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The InChIKey is ZHTOVOXXBDHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO3S/c1-3-25-18-8-5-14(9-19(18)26-4-2)11-23-20(24)13-27-12-15-6-7-16(21)10-17(15)22/h5-10H,3-4,11-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide has a molecular weight of 411.93 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 100532693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).