4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide

C21H25ClN2O2S — CID 34503333

IUPAC4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSCCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H25ClN2O2S/c1-15-7-5-8-16(2)21(15)24-19(25)11-6-13-27-14-12-20(26)23-18-10-4-3-9-17(18)22/h3-5,7-10H,6,11-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyFPOHSBSYQLIICO-UHFFFAOYSA-N
MW404.96 g/mol
LogP5.44
Rot. Bonds9

About 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide

4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide (PubChem CID 34503333) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
PubChem CID34503333
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSCCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H25ClN2O2S/c1-15-7-5-8-16(2)21(15)24-19(25)11-6-13-27-14-12-20(26)23-18-10-4-3-9-17(18)22/h3-5,7-10H,6,11-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyFPOHSBSYQLIICO-UHFFFAOYSA-N
XLogP5.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
N-(2-chlorophenyl)hexanamide
CID 4644560
3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 64916684
N-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 956628
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
N-(2-chlorophenyl)octanamide
CID 2292983
3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 43241674
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N'-(2,6-dimethylphenyl)-N-(2-methylphenyl)propanediamide
CID 108952911
3-(2-chloroanilino)-N-(2-ethyl-6-methylphenyl)propanamide
CID 109036591
N-(2-chlorophenyl)-3-phenylsulfanylpropanamide
CID 7965800

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide (CID 34503333) is 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide is Cc1cccc(C)c1NC(=O)CCCSCCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is FPOHSBSYQLIICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-15-7-5-8-16(2)21(15)24-19(25)11-6-13-27-14-12-20(26)23-18-10-4-3-9-17(18)22/h3-5,7-10H,6,11-14H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide?
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 404.96 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 34503333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).