butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate

C22H25N3O4S — CID 22774769

IUPACbutyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-5-15-29-22(26)18-11-13-19(14-12-18)24-30(27,28)21-16(2)23-25(17(21)3)20-9-7-6-8-10-20/h6-14,24H,4-5,15H2,1-3H3
InChIKeySZMAKAGSRWZPNG-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.25
Rot. Bonds8

About butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate

butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate (PubChem CID 22774769) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
PubChem CID22774769
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namebutyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-5-15-29-22(26)18-11-13-19(14-12-18)24-30(27,28)21-16(2)23-25(17(21)3)20-9-7-6-8-10-20/h6-14,24H,4-5,15H2,1-3H3
InChIKeySZMAKAGSRWZPNG-UHFFFAOYSA-N
XLogP4.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773337
ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
CID 22775153
3,5-dimethyl-N-[4-(methylsulfamoyl)phenyl]-1-phenylpyrazole-4-sulfonamide
CID 22203263
N-[4-(dimethylamino)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774990
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22202650
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
butyl 4-(chloromethylsulfonylamino)benzoate
CID 55245248
(111C)butyl benzoate
CID 11994383
propyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2227574

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate (CID 22774769) is butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
The InChIKey is SZMAKAGSRWZPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-5-15-29-22(26)18-11-13-19(14-12-18)24-30(27,28)21-16(2)23-25(17(21)3)20-9-7-6-8-10-20/h6-14,24H,4-5,15H2,1-3H3.
What are the key properties of butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate has a molecular weight of 427.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 22774769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).