3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide

C12H18N2O3S2 — CID 79146563

IUPAC3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide
SMILESCc1cccc(SCCS(=O)(=O)CCC(N)=O)c1N
InChIInChI=1S/C12H18N2O3S2/c1-9-3-2-4-10(12(9)14)18-6-8-19(16,17)7-5-11(13)15/h2-4H,5-8,14H2,1H3,(H2,13,15)
InChIKeyAUTVEUSSXOHKST-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.96
Rot. Bonds7

About 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide

3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide (PubChem CID 79146563) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide
PubChem CID79146563
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide
SMILESCc1cccc(SCCS(=O)(=O)CCC(N)=O)c1N
InChIInChI=1S/C12H18N2O3S2/c1-9-3-2-4-10(12(9)14)18-6-8-19(16,17)7-5-11(13)15/h2-4H,5-8,14H2,1H3,(H2,13,15)
InChIKeyAUTVEUSSXOHKST-UHFFFAOYSA-N
XLogP0.96
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide 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-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide?
The IUPAC name of 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide (CID 79146563) is 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide is Cc1cccc(SCCS(=O)(=O)CCC(N)=O)c1N.
What is the InChIKey of 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide?
The InChIKey is AUTVEUSSXOHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9-3-2-4-10(12(9)14)18-6-8-19(16,17)7-5-11(13)15/h2-4H,5-8,14H2,1H3,(H2,13,15).
What are the key properties of 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide?
3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide has a molecular weight of 302.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide is sourced from PubChem (CID 79146563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).