2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide

C16H17Cl2FN2O5S — CID 90075014

IUPAC2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1cc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)on1
InChIInChI=1S/C16H17Cl2FN2O5S/c1-27(24,25)8-11-6-13(26-21-11)9-2-4-10(5-3-9)14(22)12(7-19)20-16(23)15(17)18/h2-6,12,14-15,22H,7-8H2,1H3,(H,20,23)/t12-,14-/m1/s1
InChIKeyGTUMUXDQYOEAQY-TZMCWYRMSA-N
MW439.29 g/mol
LogP2.18
Rot. Bonds8

About 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide (PubChem CID 90075014) has the molecular formula C16H17Cl2FN2O5S and a molecular weight of 439.29 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
PubChem CID90075014
Molecular FormulaC16H17Cl2FN2O5S
Molecular Weight439.29 g/mol
Exact Mass438.02
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1cc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)on1
InChIInChI=1S/C16H17Cl2FN2O5S/c1-27(24,25)8-11-6-13(26-21-11)9-2-4-10(5-3-9)14(22)12(7-19)20-16(23)15(17)18/h2-6,12,14-15,22H,7-8H2,1H3,(H,20,23)/t12-,14-/m1/s1
InChIKeyGTUMUXDQYOEAQY-TZMCWYRMSA-N
XLogP2.18
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide (CID 90075014) is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)Cc1cc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)on1.
What is the InChIKey of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is GTUMUXDQYOEAQY-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H17Cl2FN2O5S/c1-27(24,25)8-11-6-13(26-21-11)9-2-4-10(5-3-9)14(22)12(7-19)20-16(23)15(17)18/h2-6,12,14-15,22H,7-8H2,1H3,(H,20,23)/t12-,14-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 439.29 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90075014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).