5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide

C16H12F5N3O3S — CID 175581120

IUPAC5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide
SMILESCN(C(F)(c1ccc(OC(F)F)cc1)C(F)F)S(=O)(=O)c1cncc(C#N)c1
InChIInChI=1S/C16H12F5N3O3S/c1-24(28(25,26)13-6-10(7-22)8-23-9-13)16(21,14(17)18)11-2-4-12(5-3-11)27-15(19)20/h2-6,8-9,14-15H,1H3
InChIKeyOCZNISBQYDZQAH-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.26
Rot. Bonds7

About 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide

5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide (PubChem CID 175581120) has the molecular formula C16H12F5N3O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide
PubChem CID175581120
Molecular FormulaC16H12F5N3O3S
Molecular Weight421.35 g/mol
Exact Mass421.05
IUPAC Name5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide
SMILESCN(C(F)(c1ccc(OC(F)F)cc1)C(F)F)S(=O)(=O)c1cncc(C#N)c1
InChIInChI=1S/C16H12F5N3O3S/c1-24(28(25,26)13-6-10(7-22)8-23-9-13)16(21,14(17)18)11-2-4-12(5-3-11)27-15(19)20/h2-6,8-9,14-15H,1H3
InChIKeyOCZNISBQYDZQAH-UHFFFAOYSA-N
XLogP3.26
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide (CID 175581120) is 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide is CN(C(F)(c1ccc(OC(F)F)cc1)C(F)F)S(=O)(=O)c1cncc(C#N)c1.
What is the InChIKey of 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is OCZNISBQYDZQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O3S/c1-24(28(25,26)13-6-10(7-22)8-23-9-13)16(21,14(17)18)11-2-4-12(5-3-11)27-15(19)20/h2-6,8-9,14-15H,1H3.
What are the key properties of 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide?
5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 421.35 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[1-[4-(difluoromethoxy)phenyl]-1,2,2-trifluoroethyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 175581120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).