1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide

C21H18BrN3O2S2 — CID 42285432

IUPAC1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H18BrN3O2S2/c1-15-12-17(22)9-10-18(15)24-29(26,27)20-14-25(13-16-6-3-2-4-7-16)23-21(20)19-8-5-11-28-19/h2-12,14,24H,13H2,1H3
InChIKeyVISJPASCNNAGME-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.53
Rot. Bonds6

About 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide

1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide (PubChem CID 42285432) has the molecular formula C21H18BrN3O2S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
PubChem CID42285432
Molecular FormulaC21H18BrN3O2S2
Molecular Weight488.43 g/mol
Exact Mass487.00
IUPAC Name1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H18BrN3O2S2/c1-15-12-17(22)9-10-18(15)24-29(26,27)20-14-25(13-16-6-3-2-4-7-16)23-21(20)19-8-5-11-28-19/h2-12,14,24H,13H2,1H3
InChIKeyVISJPASCNNAGME-UHFFFAOYSA-N
XLogP5.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285422
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
N-(4-bromo-2-methylphenyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22774656
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
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-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide (CID 42285432) is 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide is Cc1cc(Br)ccc1NS(=O)(=O)c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
The InChIKey is VISJPASCNNAGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S2/c1-15-12-17(22)9-10-18(15)24-29(26,27)20-14-25(13-16-6-3-2-4-7-16)23-21(20)19-8-5-11-28-19/h2-12,14,24H,13H2,1H3.
What are the key properties of 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide?
1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide has a molecular weight of 488.43 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-bromo-2-methylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42285432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).