[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate

C21H22ClN3O4S — CID 142784093

IUPAC[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C21H22ClN3O4S/c1-13-11-18(24-23-13)20(26)29-19-12-15(22)7-10-17(19)25-30(27,28)16-8-5-14(6-9-16)21(2,3)4/h5-12,25H,1-4H3,(H,23,24)
InChIKeySCYGVOKQZDKHID-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.69
Rot. Bonds5

About [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate

[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 142784093) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID142784093
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C21H22ClN3O4S/c1-13-11-18(24-23-13)20(26)29-19-12-15(22)7-10-17(19)25-30(27,28)16-8-5-14(6-9-16)21(2,3)4/h5-12,25H,1-4H3,(H,23,24)
InChIKeySCYGVOKQZDKHID-UHFFFAOYSA-N
XLogP4.69
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
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2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
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4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate (CID 142784093) is [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate is Cc1cc(C(=O)Oc2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is SCYGVOKQZDKHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-13-11-18(24-23-13)20(26)29-19-12-15(22)7-10-17(19)25-30(27,28)16-8-5-14(6-9-16)21(2,3)4/h5-12,25H,1-4H3,(H,23,24).
What are the key properties of [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate?
[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 142784093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).