2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C23H24N4O5S2 — CID 16832872

IUPAC2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2N)cc1
InChIInChI=1S/C23H24N4O5S2/c1-14(2)15-3-6-17(7-4-15)34(29,30)20-12-25-23(27-22(20)24)33-13-21(28)26-16-5-8-18-19(11-16)32-10-9-31-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyADNWWFDJVMLDON-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 16832872) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID16832872
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2N)cc1
InChIInChI=1S/C23H24N4O5S2/c1-14(2)15-3-6-17(7-4-15)34(29,30)20-12-25-23(27-22(20)24)33-13-21(28)26-16-5-8-18-19(11-16)32-10-9-31-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyADNWWFDJVMLDON-UHFFFAOYSA-N
XLogP3.52
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 16832924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 5152111
2-[4-amino-5-(4-methylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18590439
(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
CID 40952355
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 27372527
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 27372536
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 27549299
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 16832902
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylsulfonylphenyl)acetamide
CID 42126270

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 16832872) is 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2N)cc1.
What is the InChIKey of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is ADNWWFDJVMLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-14(2)15-3-6-17(7-4-15)34(29,30)20-12-25-23(27-22(20)24)33-13-21(28)26-16-5-8-18-19(11-16)32-10-9-31-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,26,28)(H2,24,25,27).
What are the key properties of 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 500.60 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 16832872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).