[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C20H20ClN5O5S — CID 55419689

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(S(N)(=O)=O)c3)n2)n1
InChIInChI=1S/C20H20ClN5O5S/c1-11-9-12(2)26(25-11)17-8-7-16(21)18(24-17)20(28)31-13(3)19(27)23-14-5-4-6-15(10-14)32(22,29)30/h4-10,13H,1-3H3,(H,23,27)(H2,22,29,30)
InChIKeyCIMWAFNDBKOUHU-UHFFFAOYSA-N
MW477.93 g/mol
LogP2.37
Rot. Bonds6

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55419689) has the molecular formula C20H20ClN5O5S and a molecular weight of 477.93 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55419689
Molecular FormulaC20H20ClN5O5S
Molecular Weight477.93 g/mol
Exact Mass477.09
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(S(N)(=O)=O)c3)n2)n1
InChIInChI=1S/C20H20ClN5O5S/c1-11-9-12(2)26(25-11)17-8-7-16(21)18(24-17)20(28)31-13(3)19(27)23-14-5-4-6-15(10-14)32(22,29)30/h4-10,13H,1-3H3,(H,23,27)(H2,22,29,30)
InChIKeyCIMWAFNDBKOUHU-UHFFFAOYSA-N
XLogP2.37
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305150
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305289
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55419591
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55419806
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-(3-fluoro-5-sulfamoylphenyl)pyridine-2-carboxamide
CID 56527757
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305116
1-phenylethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 84601663
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305206
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578437
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 166435468

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55419689) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3cccc(S(N)(=O)=O)c3)n2)n1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is CIMWAFNDBKOUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S/c1-11-9-12(2)26(25-11)17-8-7-16(21)18(24-17)20(28)31-13(3)19(27)23-14-5-4-6-15(10-14)32(22,29)30/h4-10,13H,1-3H3,(H,23,27)(H2,22,29,30).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 477.93 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55419689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).