3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide

C22H28N2O2S — CID 2931869

IUPAC3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide
SMILESCCc1cccc(NC(=O)CCSCCC(=O)Nc2cccc(CC)c2)c1
InChIInChI=1S/C22H28N2O2S/c1-3-17-7-5-9-19(15-17)23-21(25)11-13-27-14-12-22(26)24-20-10-6-8-18(4-2)16-20/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFBBUEXMRPBLFEI-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.90
Rot. Bonds10

About 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide

3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide (PubChem CID 2931869) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide
PubChem CID2931869
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide
SMILESCCc1cccc(NC(=O)CCSCCC(=O)Nc2cccc(CC)c2)c1
InChIInChI=1S/C22H28N2O2S/c1-3-17-7-5-9-19(15-17)23-21(25)11-13-27-14-12-22(26)24-20-10-6-8-18(4-2)16-20/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFBBUEXMRPBLFEI-UHFFFAOYSA-N
XLogP4.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide?
The IUPAC name of 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide (CID 2931869) is 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide.
What is the SMILES notation for 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide?
The canonical SMILES for 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide is CCc1cccc(NC(=O)CCSCCC(=O)Nc2cccc(CC)c2)c1.
What is the InChIKey of 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide?
The InChIKey is FBBUEXMRPBLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-3-17-7-5-9-19(15-17)23-21(25)11-13-27-14-12-22(26)24-20-10-6-8-18(4-2)16-20/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide?
3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide has a molecular weight of 384.55 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethylanilino)-3-oxopropyl]sulfanyl-N-(3-ethylphenyl)propanamide is sourced from PubChem (CID 2931869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).