3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide

C28H33N3O2S — CID 4304358

IUPAC3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1cccc(C)c1
InChIInChI=1S/C28H33N3O2S/c1-5-31(24-9-6-8-21(3)18-24)17-7-16-29-28(33)23-12-15-27(26(19-23)30-22(4)32)34-25-13-10-20(2)11-14-25/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyMVSNJQPRAMVLRC-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.06
Rot. Bonds10

About 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide

3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide (PubChem CID 4304358) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide
PubChem CID4304358
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1cccc(C)c1
InChIInChI=1S/C28H33N3O2S/c1-5-31(24-9-6-8-21(3)18-24)17-7-16-29-28(33)23-12-15-27(26(19-23)30-22(4)32)34-25-13-10-20(2)11-14-25/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyMVSNJQPRAMVLRC-UHFFFAOYSA-N
XLogP6.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide (CID 4304358) is 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide is CCN(CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1cccc(C)c1.
What is the InChIKey of 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide?
The InChIKey is MVSNJQPRAMVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-5-31(24-9-6-8-21(3)18-24)17-7-16-29-28(33)23-12-15-27(26(19-23)30-22(4)32)34-25-13-10-20(2)11-14-25/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,29,33)(H,30,32).
What are the key properties of 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide?
3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide has a molecular weight of 475.66 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 4304358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).