3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

C20H21N3O3S — CID 9191226

IUPAC3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C20H21N3O3S/c1-14-20(15(2)23(22-14)18-9-5-4-6-10-18)13-21-27(25,26)19-11-7-8-17(12-19)16(3)24/h4-12,21H,13H2,1-3H3
InChIKeyPMPKQALALVGGSZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.17
Rot. Bonds6

About 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 9191226) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID9191226
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C20H21N3O3S/c1-14-20(15(2)23(22-14)18-9-5-4-6-10-18)13-21-27(25,26)19-11-7-8-17(12-19)16(3)24/h4-12,21H,13H2,1-3H3
InChIKeyPMPKQALALVGGSZ-UHFFFAOYSA-N
XLogP3.17
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(ethylsulfamoyl)benzamide
CID 134034024
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 7028274
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 7028073
2,6-dichloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191229
6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 9191231
2-[(4-acetylphenyl)sulfonylamino]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 154835046
1-[3-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 79168257
2-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191234
4-(benzenesulfonamido)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 134034027
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 134034036
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]quinoline-8-sulfonamide
CID 35524432
3-(benzenesulfonamido)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 17447862

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (CID 9191226) is 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is PMPKQALALVGGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-20(15(2)23(22-14)18-9-5-4-6-10-18)13-21-27(25,26)19-11-7-8-17(12-19)16(3)24/h4-12,21H,13H2,1-3H3.
What are the key properties of 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 9191226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).