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

C17H18ClN3O3S — CID 109173429

IUPAC2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Nc2ccc(Cl)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18ClN3O3S/c1-21(15-7-9-25(23,24)11-15)17(22)12-6-8-19-16(10-12)20-14-4-2-13(18)3-5-14/h2-6,8,10,15H,7,9,11H2,1H3,(H,19,20)
InChIKeyUWCFOJBBAOPAHA-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.74
Rot. Bonds4

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

2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide (PubChem CID 109173429) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
PubChem CID109173429
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Nc2ccc(Cl)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18ClN3O3S/c1-21(15-7-9-25(23,24)11-15)17(22)12-6-8-19-16(10-12)20-14-4-2-13(18)3-5-14/h2-6,8,10,15H,7,9,11H2,1H3,(H,19,20)
InChIKeyUWCFOJBBAOPAHA-UHFFFAOYSA-N
XLogP2.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431
2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173427
N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide
CID 109173425
4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109215038
6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109159507
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109173399
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
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-2-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109088395
N-(1,1-dioxothiolan-3-yl)-6-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159513
N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109237368
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide (CID 109173429) is 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide is CN(C(=O)c1ccnc(Nc2ccc(Cl)cc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The InChIKey is UWCFOJBBAOPAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-21(15-7-9-25(23,24)11-15)17(22)12-6-8-19-16(10-12)20-14-4-2-13(18)3-5-14/h2-6,8,10,15H,7,9,11H2,1H3,(H,19,20).
What are the key properties of 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide has a molecular weight of 379.87 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 109173429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).