N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

C18H22N6O3S2 — CID 55665246

IUPACN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2c(C)n1
InChIInChI=1S/C18H22N6O3S2/c1-11-6-7-14(9-15(11)29(26,27)23(4)5)20-17(25)10-28-18-22-21-16-8-12(2)19-13(3)24(16)18/h6-9H,10H2,1-5H3,(H,20,25)
InChIKeyIHLHPYOUUBJBAV-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.03
Rot. Bonds6

About N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 55665246) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID55665246
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2c(C)n1
InChIInChI=1S/C18H22N6O3S2/c1-11-6-7-14(9-15(11)29(26,27)23(4)5)20-17(25)10-28-18-22-21-16-8-12(2)19-13(3)24(16)18/h6-9H,10H2,1-5H3,(H,20,25)
InChIKeyIHLHPYOUUBJBAV-UHFFFAOYSA-N
XLogP2.03
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665242
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16516639
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55426573
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665075
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16524191
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062879
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30828916
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 24631033
N-[4-(dimethylsulfamoyl)phenyl]-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 23610085
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55868561
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16500061
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4242786

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (CID 55665246) is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2c(C)n1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is IHLHPYOUUBJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-11-6-7-14(9-15(11)29(26,27)23(4)5)20-17(25)10-28-18-22-21-16-8-12(2)19-13(3)24(16)18/h6-9H,10H2,1-5H3,(H,20,25).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 434.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55665246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).