4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide

C25H33N3O4S — CID 22281930

IUPAC4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide
SMILESCCOCCOc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C25H33N3O4S/c1-7-31-16-17-32-24-22(19-10-8-18(2)9-11-19)23(28(6)26-24)27-33(29,30)21-14-12-20(13-15-21)25(3,4)5/h8-15,27H,7,16-17H2,1-6H3
InChIKeyGBNPOKGGBPCHDP-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.91
Rot. Bonds9

About 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 22281930) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID22281930
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide
SMILESCCOCCOc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C25H33N3O4S/c1-7-31-16-17-32-24-22(19-10-8-18(2)9-11-19)23(28(6)26-24)27-33(29,30)21-14-12-20(13-15-21)25(3,4)5/h8-15,27H,7,16-17H2,1-6H3
InChIKeyGBNPOKGGBPCHDP-UHFFFAOYSA-N
XLogP4.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate
CID 22281989
4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 18931087
4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 173316064
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19689477
N-[6-[2-[(5-amino-2-pyridinyl)oxy]ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19689480
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-pyridin-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11767155
2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane
CID 159039422
N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 139913235
4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide
CID 3781906
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
CID 42729444
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide (CID 22281930) is 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide is CCOCCOc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc(C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is GBNPOKGGBPCHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-7-31-16-17-32-24-22(19-10-8-18(2)9-11-19)23(28(6)26-24)27-33(29,30)21-14-12-20(13-15-21)25(3,4)5/h8-15,27H,7,16-17H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22281930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).