3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide

C19H20Cl3NO4S — CID 3821433

IUPAC3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCOCCOc1cc(NC(=O)C(C)(O)CSc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIInChI=1S/C19H20Cl3NO4S/c1-19(25,11-28-13-5-3-12(20)4-6-13)18(24)23-16-10-17(27-8-7-26-2)15(22)9-14(16)21/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyADCXIHFJAGIQDY-UHFFFAOYSA-N
MW464.80 g/mol
LogP5.15
Rot. Bonds9

About 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide

3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 3821433) has the molecular formula C19H20Cl3NO4S and a molecular weight of 464.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID3821433
Molecular FormulaC19H20Cl3NO4S
Molecular Weight464.80 g/mol
Exact Mass463.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCOCCOc1cc(NC(=O)C(C)(O)CSc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIInChI=1S/C19H20Cl3NO4S/c1-19(25,11-28-13-5-3-12(20)4-6-13)18(24)23-16-10-17(27-8-7-26-2)15(22)9-14(16)21/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyADCXIHFJAGIQDY-UHFFFAOYSA-N
XLogP5.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-3-methoxybenzamide
CID 3423334
N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylacetamide
CID 2765564
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 23804473
N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736
2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
CID 168545114
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
2-(2-methoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17355950
N-[(2,4-dichlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355875
(2S)-2-hydroxy-2-methyl-N-phenyl-3-(4-propan-2-ylphenyl)sulfanylpropanamide
CID 164683364
2-(2,2-dimethylpropanoylamino)-4,5-bis(2-methoxyethoxy)benzoic acid
CID 141326742
N-(2,4-dichlorophenyl)-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959789
3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
CID 155339816

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide (CID 3821433) is 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide is COCCOc1cc(NC(=O)C(C)(O)CSc2ccc(Cl)cc2)c(Cl)cc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is ADCXIHFJAGIQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO4S/c1-19(25,11-28-13-5-3-12(20)4-6-13)18(24)23-16-10-17(27-8-7-26-2)15(22)9-14(16)21/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide?
3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 464.80 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 3821433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).