2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

C12H14Cl2FNO4S — CID 6604432

IUPAC2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m0/s1
InChIKeyAYIRNRDRBQJXIF-UWVGGRQHSA-N
MW358.22 g/mol
LogP1.38
Rot. Bonds6

About 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide (PubChem CID 6604432) has the molecular formula C12H14Cl2FNO4S and a molecular weight of 358.22 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
PubChem CID6604432
Molecular FormulaC12H14Cl2FNO4S
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Name2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m0/s1
InChIKeyAYIRNRDRBQJXIF-UWVGGRQHSA-N
XLogP1.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide (CID 6604432) is 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide is CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The InChIKey is AYIRNRDRBQJXIF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m0/s1.
What are the key properties of 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide has a molecular weight of 358.22 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 6604432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).