2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide

C19H21ClFNO2S — CID 133159996

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
SMILESCc1ccc(OCC(C)NC(=O)CSCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H21ClFNO2S/c1-13-3-7-17(8-4-13)24-10-14(2)22-19(23)12-25-11-15-5-6-16(20)9-18(15)21/h3-9,14H,10-12H2,1-2H3,(H,22,23)
InChIKeyPEHBCYSMAANMPJ-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.60
Rot. Bonds8

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide (PubChem CID 133159996) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
PubChem CID133159996
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
SMILESCc1ccc(OCC(C)NC(=O)CSCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H21ClFNO2S/c1-13-3-7-17(8-4-13)24-10-14(2)22-19(23)12-25-11-15-5-6-16(20)9-18(15)21/h3-9,14H,10-12H2,1-2H3,(H,22,23)
InChIKeyPEHBCYSMAANMPJ-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
CID 133163121
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
2-[(2-fluorophenyl)methylsulfanyl]-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132654565
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140
2-(2-chlorophenyl)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 133166961
2-(2,5-dimethylphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 132650444
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 99998889
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100523985
N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 92680005
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
4-chloro-2-fluoro-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100540757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide (CID 133159996) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide is Cc1ccc(OCC(C)NC(=O)CSCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
The InChIKey is PEHBCYSMAANMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c1-13-3-7-17(8-4-13)24-10-14(2)22-19(23)12-25-11-15-5-6-16(20)9-18(15)21/h3-9,14H,10-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide has a molecular weight of 381.90 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide is sourced from PubChem (CID 133159996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).