2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide

C12H16N2O4S2 — CID 107769049

IUPAC2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O4S2/c1-8(15)13-11(7-19)12(16)14-9-3-5-10(6-4-9)20(2,17)18/h3-6,11,19H,7H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyJZBAMRYAHXKRCJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.46
Rot. Bonds5

About 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide

2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide (PubChem CID 107769049) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide
PubChem CID107769049
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O4S2/c1-8(15)13-11(7-19)12(16)14-9-3-5-10(6-4-9)20(2,17)18/h3-6,11,19H,7H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyJZBAMRYAHXKRCJ-UHFFFAOYSA-N
XLogP0.46
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide 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

2-acetamido-N-(4-hydroxyphenyl)-3-sulfanylpropanamide
CID 12850521
2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
CID 107769398
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
2-acetamido-2-cyclopentyl-N-(4-methylsulfonylphenyl)acetamide
CID 51272392
2-acetamido-3-sulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 107769779
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
2-acetamido-N-(3-ethylphenyl)-3-sulfanylpropanamide
CID 107769022
2-acetamido-N-(1-benzothiophen-5-yl)-3-sulfanylpropanamide
CID 107769632
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
(2S)-2-amino-3-hydroxy-N-(4-methylsulfonylphenyl)propanamide;hydrochloride
CID 67615409
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide (CID 107769049) is 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide?
The InChIKey is JZBAMRYAHXKRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-8(15)13-11(7-19)12(16)14-9-3-5-10(6-4-9)20(2,17)18/h3-6,11,19H,7H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide?
2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide has a molecular weight of 316.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).