2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide

C20H22N4O3S2 — CID 50790450

IUPAC2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCCSc1nn(CC(=O)Nc2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-3-28-20-18(29(26,27)16-7-5-4-6-8-16)19(21)24(23-20)13-17(25)22-15-11-9-14(2)10-12-15/h4-12H,3,13,21H2,1-2H3,(H,22,25)
InChIKeyJDSBZVBOPVXFRV-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.36
Rot. Bonds7

About 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide

2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 50790450) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID50790450
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCCSc1nn(CC(=O)Nc2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-3-28-20-18(29(26,27)16-7-5-4-6-8-16)19(21)24(23-20)13-17(25)22-15-11-9-14(2)10-12-15/h4-12H,3,13,21H2,1-2H3,(H,22,25)
InChIKeyJDSBZVBOPVXFRV-UHFFFAOYSA-N
XLogP3.36
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-amino-3-ethylsulfanyl-4-(4-methylphenyl)sulfonylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 18591622
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 50790451
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50790440
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-chlorophenyl)acetamide
CID 50790506
ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
CID 50790380
2-[5-amino-4-(benzenesulfonyl)-3-(3-methylanilino)pyrazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 91623445
2-[5-amino-3-ethylsulfanyl-4-(4-methoxyphenyl)sulfonylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 18592165
2-[5-amino-4-(benzenesulfonyl)-3-(4-methylanilino)pyrazol-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 91623371
N-(3-acetylphenyl)-2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]acetamide
CID 50790553
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide
CID 50790583
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50790606
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50790597

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide (CID 50790450) is 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide is CCSc1nn(CC(=O)Nc2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is JDSBZVBOPVXFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-28-20-18(29(26,27)16-7-5-4-6-8-16)19(21)24(23-20)13-17(25)22-15-11-9-14(2)10-12-15/h4-12H,3,13,21H2,1-2H3,(H,22,25).
What are the key properties of 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide?
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 430.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 50790450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).