[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate

C21H22N4O6S — CID 55468355

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C21H22N4O6S/c1-14-12-19(25(2)23-14)22-20(26)13-31-21(27)17-6-4-5-7-18(17)24-32(28,29)16-10-8-15(30-3)9-11-16/h4-12,24H,13H2,1-3H3,(H,22,26)
InChIKeyGAXSYPJKMXOFTK-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.33
Rot. Bonds8

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate (PubChem CID 55468355) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
PubChem CID55468355
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C21H22N4O6S/c1-14-12-19(25(2)23-14)22-20(26)13-31-21(27)17-6-4-5-7-18(17)24-32(28,29)16-10-8-15(30-3)9-11-16/h4-12,24H,13H2,1-3H3,(H,22,26)
InChIKeyGAXSYPJKMXOFTK-UHFFFAOYSA-N
XLogP2.33
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553219
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55936393
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42967797
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
CID 2351121
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 41161348
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylate
CID 55481487
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2637800
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
ethyl 4-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 17311460
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617005
2-[(4-methoxyphenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 7541926

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate (CID 55468355) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate is COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
The InChIKey is GAXSYPJKMXOFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-14-12-19(25(2)23-14)22-20(26)13-31-21(27)17-6-4-5-7-18(17)24-32(28,29)16-10-8-15(30-3)9-11-16/h4-12,24H,13H2,1-3H3,(H,22,26).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate has a molecular weight of 458.50 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55468355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).