5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide

C18H19F3N2O3S — CID 59396080

IUPAC5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
SMILESCCCCS(=O)(=O)C(c1cnc(C(N)=O)cc1C)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H19F3N2O3S/c1-3-4-7-27(25,26)17(15-12(19)5-6-13(20)16(15)21)11-9-23-14(18(22)24)8-10(11)2/h5-6,8-9,17H,3-4,7H2,1-2H3,(H2,22,24)
InChIKeyWAYIDEMMBJIADR-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.21
Rot. Bonds7

About 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide

5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide (PubChem CID 59396080) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
PubChem CID59396080
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
SMILESCCCCS(=O)(=O)C(c1cnc(C(N)=O)cc1C)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H19F3N2O3S/c1-3-4-7-27(25,26)17(15-12(19)5-6-13(20)16(15)21)11-9-23-14(18(22)24)8-10(11)2/h5-6,8-9,17H,3-4,7H2,1-2H3,(H2,22,24)
InChIKeyWAYIDEMMBJIADR-UHFFFAOYSA-N
XLogP3.21
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide (CID 59396080) is 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide is CCCCS(=O)(=O)C(c1cnc(C(N)=O)cc1C)c1c(F)ccc(F)c1F.
What is the InChIKey of 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
The InChIKey is WAYIDEMMBJIADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-3-4-7-27(25,26)17(15-12(19)5-6-13(20)16(15)21)11-9-23-14(18(22)24)8-10(11)2/h5-6,8-9,17H,3-4,7H2,1-2H3,(H2,22,24).
What are the key properties of 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butylsulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 59396080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).