N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide

C22H27N3O3S — CID 39769497

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCC(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H27N3O3S/c1-16(2)10-11-18-12-14-20(15-13-18)29(27,28)23-21-17(3)24(4)25(22(21)26)19-8-6-5-7-9-19/h5-9,12-16,23H,10-11H2,1-4H3
InChIKeyMNKRZXWUKDCLCW-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.87
Rot. Bonds7

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide (PubChem CID 39769497) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide
PubChem CID39769497
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCC(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H27N3O3S/c1-16(2)10-11-18-12-14-20(15-13-18)29(27,28)23-21-17(3)24(4)25(22(21)26)19-8-6-5-7-9-19/h5-9,12-16,23H,10-11H2,1-4H3
InChIKeyMNKRZXWUKDCLCW-UHFFFAOYSA-N
XLogP3.87
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide 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

3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
CID 9234643
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 4235954
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-phenylbenzamide
CID 24643280
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729480
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-ethyl-N-(2-ethylbutyl)benzamide
CID 60556319
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide (CID 39769497) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(CCC(C)C)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide?
The InChIKey is MNKRZXWUKDCLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16(2)10-11-18-12-14-20(15-13-18)29(27,28)23-21-17(3)24(4)25(22(21)26)19-8-6-5-7-9-19/h5-9,12-16,23H,10-11H2,1-4H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 39769497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).