2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

C12H15ClFNO4S — CID 14597706

IUPAC2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)CCl)cc1
InChIInChI=1S/C12H15ClFNO4S/c1-20(18,19)9-4-2-8(3-5-9)12(17)10(7-14)15-11(16)6-13/h2-5,10,12,17H,6-7H2,1H3,(H,15,16)
InChIKeyZGCDULJZLGMYDR-UHFFFAOYSA-N
MW323.77 g/mol
LogP0.82
Rot. Bonds6

About 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide (PubChem CID 14597706) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
PubChem CID14597706
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)CCl)cc1
InChIInChI=1S/C12H15ClFNO4S/c1-20(18,19)9-4-2-8(3-5-9)12(17)10(7-14)15-11(16)6-13/h2-5,10,12,17H,6-7H2,1H3,(H,15,16)
InChIKeyZGCDULJZLGMYDR-UHFFFAOYSA-N
XLogP0.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide 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

[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
CID 23570597
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-propan-2-yloxypropanamide
CID 19857342
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
CID 123867459
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
CID 19422981
3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 123233229
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 123188805
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-(3-hydroxy-4-pentanoylphenyl)acetamide
CID 123692932
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide (CID 14597706) is 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide is CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The InChIKey is ZGCDULJZLGMYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-20(18,19)9-4-2-8(3-5-9)12(17)10(7-14)15-11(16)6-13/h2-5,10,12,17H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide has a molecular weight of 323.77 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 14597706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).