N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide

C10H9ClF3N3O3S — CID 175633075

IUPACN-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@@H](COc1cnc(Cl)c(C#N)c1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O3S/c1-6(17-21(18,19)10(12,13)14)5-20-8-2-7(3-15)9(11)16-4-8/h2,4,6,17H,5H2,1H3/t6-/m0/s1
InChIKeyMYQYIHBASDHILP-LURJTMIESA-N
MW343.71 g/mol
LogP1.81
Rot. Bonds5

About N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 175633075) has the molecular formula C10H9ClF3N3O3S and a molecular weight of 343.71 g/mol. Its IUPAC name is N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID175633075
Molecular FormulaC10H9ClF3N3O3S
Molecular Weight343.71 g/mol
Exact Mass343.00
IUPAC NameN-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@@H](COc1cnc(Cl)c(C#N)c1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O3S/c1-6(17-21(18,19)10(12,13)14)5-20-8-2-7(3-15)9(11)16-4-8/h2,4,6,17H,5H2,1H3/t6-/m0/s1
InChIKeyMYQYIHBASDHILP-LURJTMIESA-N
XLogP1.81
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 175633075) is N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide is C[C@@H](COc1cnc(Cl)c(C#N)c1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MYQYIHBASDHILP-LURJTMIESA-N. The full InChI is InChI=1S/C10H9ClF3N3O3S/c1-6(17-21(18,19)10(12,13)14)5-20-8-2-7(3-15)9(11)16-4-8/h2,4,6,17H,5H2,1H3/t6-/m0/s1.
What are the key properties of N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 343.71 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6-chloro-5-cyano-3-pyridinyl)oxy]propan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 175633075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).