2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide

C13H18N2O4S2 — CID 107769398

IUPAC2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S2/c1-9(16)15-12(8-20)13(17)14-7-10-3-5-11(6-4-10)21(2,18)19/h3-6,12,20H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRJZBYUGWMIUNOZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.14
Rot. Bonds6

About 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide

2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 107769398) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
PubChem CID107769398
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S2/c1-9(16)15-12(8-20)13(17)14-7-10-3-5-11(6-4-10)21(2,18)19/h3-6,12,20H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRJZBYUGWMIUNOZ-UHFFFAOYSA-N
XLogP0.14
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.14
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)methyl]-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-methylsulfonylphenyl)-3-sulfanylpropanamide
CID 107769049
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
CID 107769158
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107769128
4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 80543738
N-ethyl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61068703
(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
CID 175923700
2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide
CID 107769161
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide (CID 107769398) is 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is RJZBYUGWMIUNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-9(16)15-12(8-20)13(17)14-7-10-3-5-11(6-4-10)21(2,18)19/h3-6,12,20H,7-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide?
2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 330.43 g/mol, XLogP of 0.14, 6 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)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).