N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide

C17H18FN3O3S — CID 109173425

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Nc2ccccc2F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FN3O3S/c1-21(13-7-9-25(23,24)11-13)17(22)12-6-8-19-16(10-12)20-15-5-3-2-4-14(15)18/h2-6,8,10,13H,7,9,11H2,1H3,(H,19,20)
InChIKeyBJRRWXAIVVRKBL-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.22
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide (PubChem CID 109173425) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide
PubChem CID109173425
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Nc2ccccc2F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FN3O3S/c1-21(13-7-9-25(23,24)11-13)17(22)12-6-8-19-16(10-12)20-15-5-3-2-4-14(15)18/h2-6,8,10,13H,7,9,11H2,1H3,(H,19,20)
InChIKeyBJRRWXAIVVRKBL-UHFFFAOYSA-N
XLogP2.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173427
N-(1,1-dioxothiolan-3-yl)-6-(2-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109159499
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
N-(1,1-dioxothiolan-3-yl)-5-(2-fluoroanilino)-N-methylpyridine-2-carboxamide
CID 109193246
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109173399
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-2-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109088395
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluoro-2-pyridinyl)-N-methylbenzamide
CID 126425276
N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 124985180
N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159509
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide (CID 109173425) is N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide is CN(C(=O)c1ccnc(Nc2ccccc2F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide?
The InChIKey is BJRRWXAIVVRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-21(13-7-9-25(23,24)11-13)17(22)12-6-8-19-16(10-12)20-15-5-3-2-4-14(15)18/h2-6,8,10,13H,7,9,11H2,1H3,(H,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 109173425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).