2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

C19H21Cl2NO3S — CID 92646579

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CSCc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C19H21Cl2NO3S/c1-12(13-7-8-17(24-2)18(9-13)25-3)22-19(23)11-26-10-14-15(20)5-4-6-16(14)21/h4-9,12H,10-11H2,1-3H3,(H,22,23)/t12-/m1/s1
InChIKeyWIRBWALSYUFIOZ-GFCCVEGCSA-N
MW414.35 g/mol
LogP5.12
Rot. Bonds8

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 92646579) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID92646579
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CSCc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C19H21Cl2NO3S/c1-12(13-7-8-17(24-2)18(9-13)25-3)22-19(23)11-26-10-14-15(20)5-4-6-16(14)21/h4-9,12H,10-11H2,1-3H3,(H,22,23)/t12-/m1/s1
InChIKeyWIRBWALSYUFIOZ-GFCCVEGCSA-N
XLogP5.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133202334
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28632916
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186173
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329640
2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 132659871
3-(2-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 127121205
2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55653646
3-(2-chlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 108789414
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55747871
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28567054
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
3-(3-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 127122091

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 92646579) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc([C@@H](C)NC(=O)CSCc2c(Cl)cccc2Cl)cc1OC.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is WIRBWALSYUFIOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-12(13-7-8-17(24-2)18(9-13)25-3)22-19(23)11-26-10-14-15(20)5-4-6-16(14)21/h4-9,12H,10-11H2,1-3H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 414.35 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 92646579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).