(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide

C19H21Cl2NO2S — CID 9180836

IUPAC(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO2S/c1-2-18(24-14-7-4-3-5-8-14)19(23)22-11-12-25-13-15-16(20)9-6-10-17(15)21/h3-10,18H,2,11-13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyKCPRUWXSNIQDOA-SFHVURJKSA-N
MW398.36 g/mol
LogP5.20
Rot. Bonds9

About (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide

(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide (PubChem CID 9180836) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
PubChem CID9180836
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC Name(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO2S/c1-2-18(24-14-7-4-3-5-8-14)19(23)22-11-12-25-13-15-16(20)9-6-10-17(15)21/h3-10,18H,2,11-13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyKCPRUWXSNIQDOA-SFHVURJKSA-N
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9173558
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 92675597
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
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
CID 28635218
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
The IUPAC name of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide (CID 9180836) is (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide.
What is the SMILES notation for (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
The canonical SMILES for (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide is CC[C@H](Oc1ccccc1)C(=O)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
The InChIKey is KCPRUWXSNIQDOA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S/c1-2-18(24-14-7-4-3-5-8-14)19(23)22-11-12-25-13-15-16(20)9-6-10-17(15)21/h3-10,18H,2,11-13H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide has a molecular weight of 398.36 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide is sourced from PubChem (CID 9180836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).