2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide

C21H22N4O3S2 — CID 16832924

IUPAC2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)nc2N)cc1
InChIInChI=1S/C21H22N4O3S2/c1-14(2)15-8-10-17(11-9-15)30(27,28)18-12-23-21(25-20(18)22)29-13-19(26)24-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyFESBXQPFNZGRJF-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide

2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 16832924) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID16832924
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)nc2N)cc1
InChIInChI=1S/C21H22N4O3S2/c1-14(2)15-8-10-17(11-9-15)30(27,28)18-12-23-21(25-20(18)22)29-13-19(26)24-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyFESBXQPFNZGRJF-UHFFFAOYSA-N
XLogP3.75
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16832872
2-[4-amino-5-(4-methylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18590439
2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 20910523
2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 16832934
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 16832910
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 16832902
(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
CID 40952355
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 16832896
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 27549299
2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 16832944
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 27372536
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-butylphenyl)acetamide
CID 50769761

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide (CID 16832924) is 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide is CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)nc2N)cc1.
What is the InChIKey of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is FESBXQPFNZGRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-14(2)15-8-10-17(11-9-15)30(27,28)18-12-23-21(25-20(18)22)29-13-19(26)24-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,24,26)(H2,22,23,25).
What are the key properties of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 442.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 16832924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).