methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate

C21H22N4O6S — CID 108802252

IUPACmethyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnn(C)c2N(C)S(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C21H22N4O6S/c1-13-8-10-14(11-9-13)32(29,30)25(3)20-16(12-22-24(20)2)19(27)23-17-7-5-6-15(18(17)26)21(28)31-4/h5-12,26H,1-4H3,(H,23,27)
InChIKeyKMRFJSCTVCOSIU-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate

methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate (PubChem CID 108802252) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
PubChem CID108802252
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Namemethyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnn(C)c2N(C)S(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C21H22N4O6S/c1-13-8-10-14(11-9-13)32(29,30)25(3)20-16(12-22-24(20)2)19(27)23-17-7-5-6-15(18(17)26)21(28)31-4/h5-12,26H,1-4H3,(H,23,27)
InChIKeyKMRFJSCTVCOSIU-UHFFFAOYSA-N
XLogP2.30
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789206
N-(2-chloro-3-pyridinyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789287
ethyl 1-methyl-5-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]pyrazole-4-carboxylate
CID 108802199
N-(2-methoxyethyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789220
2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid
CID 108802205
propyl 4-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
CID 108802167
N-benzhydryl-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789235
N-(3-chloro-4-fluorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802110
N-(3-cyano-4,5-dimethylfuran-2-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802173
N-[(2-chlorophenyl)methyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789226
N-(3H-benzimidazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802237
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789276

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate (CID 108802252) is methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnn(C)c2N(C)S(=O)(=O)c2ccc(C)cc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is KMRFJSCTVCOSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13-8-10-14(11-9-13)32(29,30)25(3)20-16(12-22-24(20)2)19(27)23-17-7-5-6-15(18(17)26)21(28)31-4/h5-12,26H,1-4H3,(H,23,27).
What are the key properties of methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate?
methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 458.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 108802252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).