[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H22ClN5O5S — CID 3935342

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2)n1
InChIInChI=1S/C21H22ClN5O5S/c1-13-11-14(2)27(25-13)18-10-9-17(22)20(24-18)21(29)32-12-19(28)23-15-5-7-16(8-6-15)33(30,31)26(3)4/h5-11H,12H2,1-4H3,(H,23,28)
InChIKeyRMULIUDEUIWXTK-UHFFFAOYSA-N
MW491.96 g/mol
LogP2.58
Rot. Bonds7

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 3935342) has the molecular formula C21H22ClN5O5S and a molecular weight of 491.96 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID3935342
Molecular FormulaC21H22ClN5O5S
Molecular Weight491.96 g/mol
Exact Mass491.10
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2)n1
InChIInChI=1S/C21H22ClN5O5S/c1-13-11-14(2)27(25-13)18-10-9-17(22)20(24-18)21(29)32-12-19(28)23-15-5-7-16(8-6-15)33(30,31)26(3)4/h5-11H,12H2,1-4H3,(H,23,28)
InChIKeyRMULIUDEUIWXTK-UHFFFAOYSA-N
XLogP2.58
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 3935342) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2)n1.
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is RMULIUDEUIWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O5S/c1-13-11-14(2)27(25-13)18-10-9-17(22)20(24-18)21(29)32-12-19(28)23-15-5-7-16(8-6-15)33(30,31)26(3)4/h5-11H,12H2,1-4H3,(H,23,28).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 491.96 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 3935342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).