N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide

C13H19FN2O3S — CID 86800886

IUPACN-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
SMILESCC(C)(C)N(CCS(C)(=O)=O)C(=O)c1ccncc1F
InChIInChI=1S/C13H19FN2O3S/c1-13(2,3)16(7-8-20(4,18)19)12(17)10-5-6-15-9-11(10)14/h5-6,9H,7-8H2,1-4H3
InChIKeyIAOSBBHMCFHGAR-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.51
Rot. Bonds4

About N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide

N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide (PubChem CID 86800886) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
PubChem CID86800886
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC NameN-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
SMILESCC(C)(C)N(CCS(C)(=O)=O)C(=O)c1ccncc1F
InChIInChI=1S/C13H19FN2O3S/c1-13(2,3)16(7-8-20(4,18)19)12(17)10-5-6-15-9-11(10)14/h5-6,9H,7-8H2,1-4H3
InChIKeyIAOSBBHMCFHGAR-UHFFFAOYSA-N
XLogP1.51
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116551972
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
3-hydroxy-N-methyl-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 80707419
3-fluoro-N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide
CID 64950885
N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide
CID 86816870
N-(3-amino-2,2-dimethylpropyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 79652581
N-(2,2-dimethylpropyl)-3-fluoropyridine-4-carboxamide
CID 115646049
trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99856400
3-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 114288792
2-(diethylamino)-1-(3-fluoro-4-pyridinyl)-2-methylpropan-1-one
CID 104737892
N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 113240838
N-(2-cyanoethyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949290

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
The IUPAC name of N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide (CID 86800886) is N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
The canonical SMILES for N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide is CC(C)(C)N(CCS(C)(=O)=O)C(=O)c1ccncc1F.
What is the InChIKey of N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
The InChIKey is IAOSBBHMCFHGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-13(2,3)16(7-8-20(4,18)19)12(17)10-5-6-15-9-11(10)14/h5-6,9H,7-8H2,1-4H3.
What are the key properties of N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86800886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).