(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide

C19H20Cl3NO2S — CID 92675597

IUPAC(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
SMILESCC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl3NO2S/c1-2-18(25-14-6-3-5-13(20)11-14)19(24)23-9-10-26-12-15-16(21)7-4-8-17(15)22/h3-8,11,18H,2,9-10,12H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyWYNAYOGITSJCOW-GOSISDBHSA-N
MW432.80 g/mol
LogP5.85
Rot. Bonds9

About (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide

(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 92675597) has the molecular formula C19H20Cl3NO2S and a molecular weight of 432.80 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
PubChem CID92675597
Molecular FormulaC19H20Cl3NO2S
Molecular Weight432.80 g/mol
Exact Mass431.03
IUPAC Name(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
SMILESCC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl3NO2S/c1-2-18(25-14-6-3-5-13(20)11-14)19(24)23-9-10-26-12-15-16(21)7-4-8-17(15)22/h3-8,11,18H,2,9-10,12H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyWYNAYOGITSJCOW-GOSISDBHSA-N
XLogP5.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.80
LogP ≤ 55.85
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

(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide
CID 46772169
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
CID 9181230
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9173558
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
CID 28635218
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274
(2R)-2-(3-chlorophenoxy)-N-ethylbutanamide
CID 99131342
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 46764606
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide (CID 92675597) is (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide is CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is WYNAYOGITSJCOW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20Cl3NO2S/c1-2-18(25-14-6-3-5-13(20)11-14)19(24)23-9-10-26-12-15-16(21)7-4-8-17(15)22/h3-8,11,18H,2,9-10,12H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 432.80 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 92675597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).