3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide

C20H22Cl2N2O2S — CID 2168392

IUPAC3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCSCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H22Cl2N2O2S/c1-13-15(21)5-3-7-17(13)23-19(25)9-11-27-12-10-20(26)24-18-8-4-6-16(22)14(18)2/h3-8H,9-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAWFOZWHBNGXBNN-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.70
Rot. Bonds8

About 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide

3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 2168392) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID2168392
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC Name3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCSCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H22Cl2N2O2S/c1-13-15(21)5-3-7-17(13)23-19(25)9-11-27-12-10-20(26)24-18-8-4-6-16(22)14(18)2/h3-8H,9-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAWFOZWHBNGXBNN-UHFFFAOYSA-N
XLogP5.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.70
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

N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
CID 34503333
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N-(3-chloro-2-methylphenyl)-2-(2-methoxyethylsulfanyl)acetamide
CID 51077098
N-(3-chloro-2-methylphenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036028
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
3-(3-chloro-2-methylanilino)-N-(2-chlorophenyl)propanamide
CID 109037795

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide (CID 2168392) is 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide is Cc1c(Cl)cccc1NC(=O)CCSCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is AWFOZWHBNGXBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-13-15(21)5-3-7-17(13)23-19(25)9-11-27-12-10-20(26)24-18-8-4-6-16(22)14(18)2/h3-8H,9-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide?
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 425.38 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 2168392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).