2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

C21H22N4O3S3 — CID 20910523

IUPAC2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)c1
InChIInChI=1S/C21H22N4O3S3/c1-13-7-8-17(9-14(13)2)31(27,28)18-11-23-21(25-20(18)22)30-12-19(26)24-15-5-4-6-16(10-15)29-3/h4-11H,12H2,1-3H3,(H,24,26)(H2,22,23,25)
InChIKeyKHLNVSKSTREPTQ-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 20910523) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID20910523
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)c1
InChIInChI=1S/C21H22N4O3S3/c1-13-7-8-17(9-14(13)2)31(27,28)18-11-23-21(25-20(18)22)30-12-19(26)24-15-5-4-6-16(10-15)29-3/h4-11H,12H2,1-3H3,(H,24,26)(H2,22,23,25)
InChIKeyKHLNVSKSTREPTQ-UHFFFAOYSA-N
XLogP3.96
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 16832934
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-(3,4-dimethylphenyl)acetamide
CID 27372527
2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 16832924
2-[4-amino-5-(4-methylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18590439
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 27372536
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-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 16832902
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 16832896
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 16832910
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 20910523) is 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)c1.
What is the InChIKey of 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is KHLNVSKSTREPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c1-13-7-8-17(9-14(13)2)31(27,28)18-11-23-21(25-20(18)22)30-12-19(26)24-15-5-4-6-16(10-15)29-3/h4-11H,12H2,1-3H3,(H,24,26)(H2,22,23,25).
What are the key properties of 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 474.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 20910523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).