3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide

C18H20N2O2S2 — CID 2764794

IUPAC3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide
SMILESO=C(CCSSCCC(=O)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H20N2O2S2/c21-17(19-15-7-3-1-4-8-15)11-13-23-24-14-12-18(22)20-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)
InChIKeyCKLGVUKJLYCCKB-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.43
Rot. Bonds9

About 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide

3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide (PubChem CID 2764794) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide
PubChem CID2764794
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide
SMILESO=C(CCSSCCC(=O)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H20N2O2S2/c21-17(19-15-7-3-1-4-8-15)11-13-23-24-14-12-18(22)20-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)
InChIKeyCKLGVUKJLYCCKB-UHFFFAOYSA-N
XLogP4.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide (CID 2764794) is 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide is O=C(CCSSCCC(=O)Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide?
The InChIKey is CKLGVUKJLYCCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c21-17(19-15-7-3-1-4-8-15)11-13-23-24-14-12-18(22)20-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22).
What are the key properties of 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide?
3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide has a molecular weight of 360.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2764794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).