2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide

C18H20ClN3O3S — CID 109173431

IUPAC2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
SMILESCc1ccc(Cl)cc1Nc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C18H20ClN3O3S/c1-12-3-4-14(19)10-16(12)21-17-9-13(5-7-20-17)18(23)22(2)15-6-8-26(24,25)11-15/h3-5,7,9-10,15H,6,8,11H2,1-2H3,(H,20,21)
InChIKeyLYPYMDHWMMFVDK-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.05
Rot. Bonds4

About 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide

2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide (PubChem CID 109173431) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
PubChem CID109173431
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
SMILESCc1ccc(Cl)cc1Nc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C18H20ClN3O3S/c1-12-3-4-14(19)10-16(12)21-17-9-13(5-7-20-17)18(23)22(2)15-6-8-26(24,25)11-15/h3-5,7,9-10,15H,6,8,11H2,1-2H3,(H,20,21)
InChIKeyLYPYMDHWMMFVDK-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

2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
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-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-2-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109088395
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109173399
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109159507
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
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 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide (CID 109173431) is 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide is Cc1ccc(Cl)cc1Nc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)ccn1.
What is the InChIKey of 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The InChIKey is LYPYMDHWMMFVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-12-3-4-14(19)10-16(12)21-17-9-13(5-7-20-17)18(23)22(2)15-6-8-26(24,25)11-15/h3-5,7,9-10,15H,6,8,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-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 2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 109173431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).