[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H19ClN2O5S — CID 8511643

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(Cl)n1
InChIInChI=1S/C18H19ClN2O5S/c1-11-9-12(2)20-17(19)16(11)18(23)26-10-15(22)13-5-7-14(8-6-13)21(3)27(4,24)25/h5-9H,10H2,1-4H3
InChIKeyPSXUWRDUTKIFLH-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.79
Rot. Bonds6

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511643) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511643
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(Cl)n1
InChIInChI=1S/C18H19ClN2O5S/c1-11-9-12(2)20-17(19)16(11)18(23)26-10-15(22)13-5-7-14(8-6-13)21(3)27(4,24)25/h5-9H,10H2,1-4H3
InChIKeyPSXUWRDUTKIFLH-UHFFFAOYSA-N
XLogP2.79
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7594553
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510732
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7522575
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9485312
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510885
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 9487803
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511643) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(Cl)n1.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is PSXUWRDUTKIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-11-9-12(2)20-17(19)16(11)18(23)26-10-15(22)13-5-7-14(8-6-13)21(3)27(4,24)25/h5-9H,10H2,1-4H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).