1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide

C22H27N3O4S — CID 42348312

IUPAC1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide
SMILESCCOC(CNS(=O)(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)OCC
InChIInChI=1S/C22H27N3O4S/c1-3-28-21(29-4-2)15-23-30(26,27)20-17-25(16-18-11-7-5-8-12-18)24-22(20)19-13-9-6-10-14-19/h5-14,17,21,23H,3-4,15-16H2,1-2H3
InChIKeyQKKMSXUWLGPCHC-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.28
Rot. Bonds11

About 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide

1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide (PubChem CID 42348312) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide
PubChem CID42348312
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide
SMILESCCOC(CNS(=O)(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)OCC
InChIInChI=1S/C22H27N3O4S/c1-3-28-21(29-4-2)15-23-30(26,27)20-17-25(16-18-11-7-5-8-12-18)24-22(20)19-13-9-6-10-14-19/h5-14,17,21,23H,3-4,15-16H2,1-2H3
InChIKeyQKKMSXUWLGPCHC-UHFFFAOYSA-N
XLogP3.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-tert-butyl-3-phenylpyrazole-4-sulfonamide
CID 42348254
1-benzyl-N-(3-chloro-4-methylphenyl)-3-phenylpyrazole-4-sulfonamide
CID 42348788
N-(2,2-diethoxyethyl)-3-methyl-1-phenylpyrazole-4-sulfonamide
CID 42283238
1-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpyrazole-4-sulfonamide
CID 42348521
1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
CID 42285090
N-benzyl-3-phenyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42346407
N-(2,2-diethoxyethyl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350258
1-benzyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-phenylpyrazole-4-sulfonamide
CID 42285100
ethyl 1-(1-benzyl-3-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42348035
1-benzyl-3-tert-butyl-N-propylpyrazole-4-sulfonamide
CID 42284354
3-phenyl-N-(2-phenylethyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42346454
N-butyl-1,3-diphenylpyrazole-4-sulfonamide
CID 42349141

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide (CID 42348312) is 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide is CCOC(CNS(=O)(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)OCC.
What is the InChIKey of 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide?
The InChIKey is QKKMSXUWLGPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-28-21(29-4-2)15-23-30(26,27)20-17-25(16-18-11-7-5-8-12-18)24-22(20)19-13-9-6-10-14-19/h5-14,17,21,23H,3-4,15-16H2,1-2H3.
What are the key properties of 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide?
1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,2-diethoxyethyl)-3-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 42348312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).