N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide

C23H24ClNO2S — CID 46764606

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
SMILESCCC(Oc1ccc2ccccc2c1)C(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C23H24ClNO2S/c1-2-22(27-21-11-10-18-7-3-4-8-19(18)15-21)23(26)25-12-13-28-16-17-6-5-9-20(24)14-17/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,25,26)
InChIKeyKAYPXDJHVAAROM-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.70
Rot. Bonds9

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide (PubChem CID 46764606) has the molecular formula C23H24ClNO2S and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
PubChem CID46764606
Molecular FormulaC23H24ClNO2S
Molecular Weight413.97 g/mol
Exact Mass413.12
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
SMILESCCC(Oc1ccc2ccccc2c1)C(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C23H24ClNO2S/c1-2-22(27-21-11-10-18-7-3-4-8-19(18)15-21)23(26)25-12-13-28-16-17-6-5-9-20(24)14-17/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,25,26)
InChIKeyKAYPXDJHVAAROM-UHFFFAOYSA-N
XLogP5.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.70
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-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 38003536
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132659532
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 92675597
(2R)-2-(4-fluorophenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92671976
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
(2R)-2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 99951170
2-(3-chlorophenoxy)-N-(naphthalen-2-ylmethyl)butanamide
CID 133218838
(2S)-N-[(4-chlorophenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 99131305
(2S)-2-naphthalen-2-yloxy-N-pentylbutanamide
CID 92647112
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide (CID 46764606) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide is CCC(Oc1ccc2ccccc2c1)C(=O)NCCSCc1cccc(Cl)c1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide?
The InChIKey is KAYPXDJHVAAROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO2S/c1-2-22(27-21-11-10-18-7-3-4-8-19(18)15-21)23(26)25-12-13-28-16-17-6-5-9-20(24)14-17/h3-11,14-15,22H,2,12-13,16H2,1H3,(H,25,26).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide has a molecular weight of 413.97 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide is sourced from PubChem (CID 46764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).