(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide

C19H20Cl2FNO2S — CID 9181230

IUPAC(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
SMILESCC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C19H20Cl2FNO2S/c1-2-18(25-14-8-6-13(20)7-9-14)19(24)23-10-11-26-12-15-16(21)4-3-5-17(15)22/h3-9,18H,2,10-12H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyGKLLUHMHSTWOMK-GOSISDBHSA-N
MW416.35 g/mol
LogP5.34
Rot. Bonds9

About (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide

(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide (PubChem CID 9181230) has the molecular formula C19H20Cl2FNO2S and a molecular weight of 416.35 g/mol. Its IUPAC name is (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
PubChem CID9181230
Molecular FormulaC19H20Cl2FNO2S
Molecular Weight416.35 g/mol
Exact Mass415.06
IUPAC Name(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
SMILESCC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C19H20Cl2FNO2S/c1-2-18(25-14-8-6-13(20)7-9-14)19(24)23-10-11-26-12-15-16(21)4-3-5-17(15)22/h3-9,18H,2,10-12H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyGKLLUHMHSTWOMK-GOSISDBHSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.34
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

(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9173558
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide
CID 46772169
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 92675597
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2177503
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126031261
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
CID 28635218
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide?
The IUPAC name of (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide (CID 9181230) is (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide.
What is the SMILES notation for (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide?
The canonical SMILES for (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide is CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide?
The InChIKey is GKLLUHMHSTWOMK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20Cl2FNO2S/c1-2-18(25-14-8-6-13(20)7-9-14)19(24)23-10-11-26-12-15-16(21)4-3-5-17(15)22/h3-9,18H,2,10-12H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide?
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide has a molecular weight of 416.35 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide is sourced from PubChem (CID 9181230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).