2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide

C20H22N4O4S2 — CID 50790440

IUPAC2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-4-10-16(11-5-13)30(26,27)18-19(21)24(23-20(18)29-3)12-17(25)22-14-6-8-15(28-2)9-7-14/h4-11H,12,21H2,1-3H3,(H,22,25)
InChIKeyBSKMJHKJOCGAPF-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.98
Rot. Bonds7

About 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide

2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 50790440) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID50790440
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-4-10-16(11-5-13)30(26,27)18-19(21)24(23-20(18)29-3)12-17(25)22-14-6-8-15(28-2)9-7-14/h4-11H,12,21H2,1-3H3,(H,22,25)
InChIKeyBSKMJHKJOCGAPF-UHFFFAOYSA-N
XLogP2.98
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-chlorophenyl)acetamide
CID 50790506
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 50790450
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50790606
2-[5-amino-3-ethylsulfanyl-4-(4-methoxyphenyl)sulfonylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 18592165
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-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 50790543
ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
CID 50790380
N-acetyl-N-[4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]-3-methylsulfanylpyrazol-5-yl]acetamide
CID 22425418
2-[3-(4-methoxyphenyl)sulfonyl-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 53024289
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide
CID 50790583
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 50790451

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide (CID 50790440) is 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1.
What is the InChIKey of 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is BSKMJHKJOCGAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-4-10-16(11-5-13)30(26,27)18-19(21)24(23-20(18)29-3)12-17(25)22-14-6-8-15(28-2)9-7-14/h4-11H,12,21H2,1-3H3,(H,22,25).
What are the key properties of 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50790440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).