N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide

C11H15FN2O3S — CID 170687992

IUPACN-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide
SMILESCC(C)c1cc(F)c(O)c(/C=N/NS(C)(=O)=O)c1
InChIInChI=1S/C11H15FN2O3S/c1-7(2)8-4-9(11(15)10(12)5-8)6-13-14-18(3,16)17/h4-7,14-15H,1-3H3/b13-6+
InChIKeyZHQFUJWWBCHPLM-AWNIVKPZSA-N
MW274.32 g/mol
LogP1.54
Rot. Bonds4

About N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide

N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide (PubChem CID 170687992) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide
PubChem CID170687992
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC NameN-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide
SMILESCC(C)c1cc(F)c(O)c(/C=N/NS(C)(=O)=O)c1
InChIInChI=1S/C11H15FN2O3S/c1-7(2)8-4-9(11(15)10(12)5-8)6-13-14-18(3,16)17/h4-7,14-15H,1-3H3/b13-6+
InChIKeyZHQFUJWWBCHPLM-AWNIVKPZSA-N
XLogP1.54
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide?
The IUPAC name of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide (CID 170687992) is N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide.
What is the SMILES notation for N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide?
The canonical SMILES for N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide is CC(C)c1cc(F)c(O)c(/C=N/NS(C)(=O)=O)c1.
What is the InChIKey of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide?
The InChIKey is ZHQFUJWWBCHPLM-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-7(2)8-4-9(11(15)10(12)5-8)6-13-14-18(3,16)17/h4-7,14-15H,1-3H3/b13-6+.
What are the key properties of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide?
N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide has a molecular weight of 274.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]methanesulfonamide is sourced from PubChem (CID 170687992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).