1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide

C20H19N5O2S3 — CID 42285090

IUPAC1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
SMILESCCSc1nnc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)s1
InChIInChI=1S/C20H19N5O2S3/c1-2-28-20-22-21-19(29-20)24-30(26,27)17-14-25(13-15-9-5-3-6-10-15)23-18(17)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,21,24)
InChIKeyUZGHEZGAHZKAKL-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.36
Rot. Bonds8

About 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide

1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide (PubChem CID 42285090) has the molecular formula C20H19N5O2S3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
PubChem CID42285090
Molecular FormulaC20H19N5O2S3
Molecular Weight457.61 g/mol
Exact Mass457.07
IUPAC Name1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
SMILESCCSc1nnc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)s1
InChIInChI=1S/C20H19N5O2S3/c1-2-28-20-22-21-19(29-20)24-30(26,27)17-14-25(13-15-9-5-3-6-10-15)23-18(17)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,21,24)
InChIKeyUZGHEZGAHZKAKL-UHFFFAOYSA-N
XLogP4.36
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-N-tert-butyl-3-phenylpyrazole-4-sulfonamide
CID 42348254
1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide
CID 42284527
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5-dichlorobenzenesulfonamide
CID 100557354
1-benzyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-phenylpyrazole-4-sulfonamide
CID 42285100
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 2121252
2-[[5-[(2-fluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283777
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 2218579
3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757150
ethyl 2-[2-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 42285440
5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100677926
methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
CID 100724890
1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide (CID 42285090) is 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide is CCSc1nnc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)s1.
What is the InChIKey of 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide?
The InChIKey is UZGHEZGAHZKAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S3/c1-2-28-20-22-21-19(29-20)24-30(26,27)17-14-25(13-15-9-5-3-6-10-15)23-18(17)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,21,24).
What are the key properties of 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide?
1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide has a molecular weight of 457.61 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 42285090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).