N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide

C15H18F3NO3S — CID 129446532

IUPACN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C15H18F3NO3S/c1-2-23(22)11-6-4-3-5-10(11)19-15(21)8-7-9(16)13(18)14(20)12(8)17/h7,10-11,20H,2-6H2,1H3,(H,19,21)/t10-,11-,23+/m1/s1
InChIKeyZLTXXXXITZJUGU-HFXCSBFXSA-N
MW349.37 g/mol
LogP2.62
Rot. Bonds4

About N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide

N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 129446532) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID129446532
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC NameN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C15H18F3NO3S/c1-2-23(22)11-6-4-3-5-10(11)19-15(21)8-7-9(16)13(18)14(20)12(8)17/h7,10-11,20H,2-6H2,1H3,(H,19,21)/t10-,11-,23+/m1/s1
InChIKeyZLTXXXXITZJUGU-HFXCSBFXSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide (CID 129446532) is N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide is CC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is ZLTXXXXITZJUGU-HFXCSBFXSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-2-23(22)11-6-4-3-5-10(11)19-15(21)8-7-9(16)13(18)14(20)12(8)17/h7,10-11,20H,2-6H2,1H3,(H,19,21)/t10-,11-,23+/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide?
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 349.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 129446532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).