1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide

C22H21N3O2S2 — CID 42285422

IUPAC1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c(C)c1
InChIInChI=1S/C22H21N3O2S2/c1-16-10-11-19(17(2)13-16)24-29(26,27)21-15-25(14-18-7-4-3-5-8-18)23-22(21)20-9-6-12-28-20/h3-13,15,24H,14H2,1-2H3
InChIKeyDMZKRFHJPNGRBR-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.08
Rot. Bonds6

About 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide

1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide (PubChem CID 42285422) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
PubChem CID42285422
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c(C)c1
InChIInChI=1S/C22H21N3O2S2/c1-16-10-11-19(17(2)13-16)24-29(26,27)21-15-25(14-18-7-4-3-5-8-18)23-22(21)20-9-6-12-28-20/h3-13,15,24H,14H2,1-2H3
InChIKeyDMZKRFHJPNGRBR-UHFFFAOYSA-N
XLogP5.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285432
1-benzyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285448
1-benzyl-N-cyclopropyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42351775
N,1-dibenzyl-N-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42351271
ethyl 2-[2-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 42285440
N-(2-ethylphenyl)-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285175
1-benzyl-N-(2-hydroxyethyl)-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42351426
N-(2-methoxyphenyl)-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285186
1-benzyl-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18268437
N-(2,4-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42352230
ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
CID 42351367
1-benzyl-N-(3-chloro-4-methylphenyl)-3-phenylpyrazole-4-sulfonamide
CID 42348788

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide (CID 42285422) is 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c(C)c1.
What is the InChIKey of 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
The InChIKey is DMZKRFHJPNGRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-16-10-11-19(17(2)13-16)24-29(26,27)21-15-25(14-18-7-4-3-5-8-18)23-22(21)20-9-6-12-28-20/h3-13,15,24H,14H2,1-2H3.
What are the key properties of 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide has a molecular weight of 423.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42285422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).