N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide

C22H25N3O3S — CID 11842334

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2)C(C)C(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-10-12-20(13-11-15)29(27,28)24-21(19-8-6-5-7-9-19)18(4)22(26)25-17(3)14-16(2)23-25/h5-14,18,21,24H,1-4H3
InChIKeyXJJWEEYTKTXSNE-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.80
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide

N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 11842334) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID11842334
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2)C(C)C(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-10-12-20(13-11-15)29(27,28)24-21(19-8-6-5-7-9-19)18(4)22(26)25-17(3)14-16(2)23-25/h5-14,18,21,24H,1-4H3
InChIKeyXJJWEEYTKTXSNE-UHFFFAOYSA-N
XLogP3.80
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide (CID 11842334) is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccccc2)C(C)C(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is XJJWEEYTKTXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-10-12-20(13-11-15)29(27,28)24-21(19-8-6-5-7-9-19)18(4)22(26)25-17(3)14-16(2)23-25/h5-14,18,21,24H,1-4H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11842334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).