N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H15ClF3NO5S2 — CID 91432113

IUPACN-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESC[S@@](=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C17H15ClF3NO5S2/c1-16(24,17(19,20)21)15(23)22-14-8-7-12(9-13(14)18)29(26,27)11-5-3-10(4-6-11)28(2)25/h3-9,24H,1-2H3,(H,22,23)/t16?,28-/m1/s1
InChIKeyHLFUJZMQTJUVGT-GMTYSHBUSA-N
MW469.89 g/mol
LogP3.16
Rot. Bonds5

About N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 91432113) has the molecular formula C17H15ClF3NO5S2 and a molecular weight of 469.89 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID91432113
Molecular FormulaC17H15ClF3NO5S2
Molecular Weight469.89 g/mol
Exact Mass469.00
IUPAC NameN-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESC[S@@](=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C17H15ClF3NO5S2/c1-16(24,17(19,20)21)15(23)22-14-8-7-12(9-13(14)18)29(26,27)11-5-3-10(4-6-11)28(2)25/h3-9,24H,1-2H3,(H,22,23)/t16?,28-/m1/s1
InChIKeyHLFUJZMQTJUVGT-GMTYSHBUSA-N
XLogP3.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 91432113) is N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is C[S@@](=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is HLFUJZMQTJUVGT-GMTYSHBUSA-N. The full InChI is InChI=1S/C17H15ClF3NO5S2/c1-16(24,17(19,20)21)15(23)22-14-8-7-12(9-13(14)18)29(26,27)11-5-3-10(4-6-11)28(2)25/h3-9,24H,1-2H3,(H,22,23)/t16?,28-/m1/s1.
What are the key properties of N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 469.89 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 91432113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).