6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

C18H20ClN3O3S — CID 109159507

IUPAC6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCc1ccc(Nc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cn2)cc1Cl
InChIInChI=1S/C18H20ClN3O3S/c1-12-3-5-14(9-16(12)19)21-17-6-4-13(10-20-17)18(23)22(2)15-7-8-26(24,25)11-15/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyACYCHPLNTUYCMQ-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.05
Rot. Bonds4

About 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (PubChem CID 109159507) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
PubChem CID109159507
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCc1ccc(Nc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cn2)cc1Cl
InChIInChI=1S/C18H20ClN3O3S/c1-12-3-5-14(9-16(12)19)21-17-6-4-13(10-20-17)18(23)22(2)15-7-8-26(24,25)11-15/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyACYCHPLNTUYCMQ-UHFFFAOYSA-N
XLogP3.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(2,4,6-trimethylanilino)pyridine-3-carboxamide
CID 109159498
N-(1,1-dioxothiolan-3-yl)-6-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159513
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-3-carboxamide
CID 109159530
N-(1,1-dioxothiolan-3-yl)-6-(2-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109159499
6-(3-chloro-4-methylanilino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 109162356
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159509
N-(3-chloro-4-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159297
N-(3-chloro-4-methylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193318
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431
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
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (CID 109159507) is 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is Cc1ccc(Nc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cn2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The InChIKey is ACYCHPLNTUYCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-12-3-5-14(9-16(12)19)21-17-6-4-13(10-20-17)18(23)22(2)15-7-8-26(24,25)11-15/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,20,21).
What are the key properties of 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 109159507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).