N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide

C19H23NO3S2 — CID 8749612

IUPACN-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C19H23NO3S2/c1-16-7-9-18(10-8-16)25(22,23)14-11-19(21)20-12-13-24-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyWZOFQLVXLOKKML-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.21
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide

N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 8749612) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID8749612
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC NameN-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C19H23NO3S2/c1-16-7-9-18(10-8-16)25(22,23)14-11-19(21)20-12-13-24-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyWZOFQLVXLOKKML-UHFFFAOYSA-N
XLogP3.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8743244
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
N-[2-(benzylsulfamoyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55726790
N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110307738
N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 40712158
3-(4-methylphenyl)sulfonyl-N-(2-pyridin-3-ylethyl)propanamide
CID 86930314
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
3-(4-acetamidophenyl)sulfonyl-N-(2-phenylethyl)propanamide
CID 110410830
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
3-(4-methylphenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 9164941
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide (CID 8749612) is N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)NCCSCc2ccccc2)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is WZOFQLVXLOKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-16-7-9-18(10-8-16)25(22,23)14-11-19(21)20-12-13-24-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21).
What are the key properties of N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 377.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 8749612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).