N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H15ClF3NO2S — CID 22621271

IUPACN-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCc1ccccc1Sc1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H15ClF3NO2S/c1-10-5-3-4-6-14(10)25-11-7-8-13(12(18)9-11)22-15(23)16(2,24)17(19,20)21/h3-9,24H,1-2H3,(H,22,23)
InChIKeyHYUPUDCLFGGSLS-UHFFFAOYSA-N
MW389.83 g/mol
LogP5.05
Rot. Bonds4

About N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22621271) has the molecular formula C17H15ClF3NO2S and a molecular weight of 389.83 g/mol. Its IUPAC name is N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22621271
Molecular FormulaC17H15ClF3NO2S
Molecular Weight389.83 g/mol
Exact Mass389.05
IUPAC NameN-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCc1ccccc1Sc1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H15ClF3NO2S/c1-10-5-3-4-6-14(10)25-11-7-8-13(12(18)9-11)22-15(23)16(2,24)17(19,20)21/h3-9,24H,1-2H3,(H,22,23)
InChIKeyHYUPUDCLFGGSLS-UHFFFAOYSA-N
XLogP5.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.83
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22621271) is N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is Cc1ccccc1Sc1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is HYUPUDCLFGGSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2S/c1-10-5-3-4-6-14(10)25-11-7-8-13(12(18)9-11)22-15(23)16(2,24)17(19,20)21/h3-9,24H,1-2H3,(H,22,23).
What are the key properties of N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 389.83 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22621271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).