2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide

C17H19NO4S — CID 21224383

IUPAC2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide
SMILESCOc1ccc(S(=O)CC(Cc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C17H19NO4S/c1-22-15-7-9-16(10-8-15)23(21)12-14(17(19)18-20)11-13-5-3-2-4-6-13/h2-10,14,20H,11-12H2,1H3,(H,18,19)
InChIKeyHMZVWPOQHCAIDG-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.17
Rot. Bonds7

About 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide

2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide (PubChem CID 21224383) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide
PubChem CID21224383
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide
SMILESCOc1ccc(S(=O)CC(Cc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C17H19NO4S/c1-22-15-7-9-16(10-8-15)23(21)12-14(17(19)18-20)11-13-5-3-2-4-6-13/h2-10,14,20H,11-12H2,1H3,(H,18,19)
InChIKeyHMZVWPOQHCAIDG-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide 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-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
1-(4-methoxyphenyl)sulfinylpropan-2-amine
CID 64658921
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
1-methoxy-3-(4-methoxyphenyl)sulfinylpropan-2-amine
CID 107508732
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
(2S)-N-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]octanamide
CID 11483818
2-(4-acetamidophenyl)sulfinyl-N-hydroxy-3-phenylpropanamide
CID 18416747
2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119233672
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide?
The IUPAC name of 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide (CID 21224383) is 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide.
What is the SMILES notation for 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide?
The canonical SMILES for 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide is COc1ccc(S(=O)CC(Cc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide?
The InChIKey is HMZVWPOQHCAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-22-15-7-9-16(10-8-15)23(21)12-14(17(19)18-20)11-13-5-3-2-4-6-13/h2-10,14,20H,11-12H2,1H3,(H,18,19).
What are the key properties of 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide?
2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide has a molecular weight of 333.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide is sourced from PubChem (CID 21224383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).