2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide

C22H22N6O3S2 — CID 4968926

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1
InChIInChI=1S/C22H22N6O3S2/c1-15-12-16(2)28-21(23-15)25-22(26-28)32-14-20(29)24-17-8-7-11-19(13-17)33(30,31)27(3)18-9-5-4-6-10-18/h4-13H,14H2,1-3H3,(H,24,29)
InChIKeySUISIGOJKDWLRU-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.30
Rot. Bonds7

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide (PubChem CID 4968926) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
PubChem CID4968926
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1
InChIInChI=1S/C22H22N6O3S2/c1-15-12-16(2)28-21(23-15)25-22(26-28)32-14-20(29)24-17-8-7-11-19(13-17)33(30,31)27(3)18-9-5-4-6-10-18/h4-13H,14H2,1-3H3,(H,24,29)
InChIKeySUISIGOJKDWLRU-UHFFFAOYSA-N
XLogP3.30
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4968901
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4851384
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 4821778
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4882304
N-[3-(diethylsulfamoyl)phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 4851816
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4881187
N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433594
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5126954
N-(2,3-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587169
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide (CID 4968926) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide is Cc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is SUISIGOJKDWLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-15-12-16(2)28-21(23-15)25-22(26-28)32-14-20(29)24-17-8-7-11-19(13-17)33(30,31)27(3)18-9-5-4-6-10-18/h4-13H,14H2,1-3H3,(H,24,29).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 482.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4968926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).