N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide

C23H25N5O3S — CID 46268202

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N5O3S/c1-5-31-20-10-8-19(9-11-20)27(32(29,30)21-12-6-16(2)7-13-21)15-22-25-23-24-17(3)14-18(4)28(23)26-22/h6-14H,5,15H2,1-4H3
InChIKeyDECDNXDRXXHWIF-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.84
Rot. Bonds7

About N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide

N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 46268202) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID46268202
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N5O3S/c1-5-31-20-10-8-19(9-11-20)27(32(29,30)21-12-6-16(2)7-13-21)15-22-25-23-24-17(3)14-18(4)28(23)26-22/h6-14H,5,15H2,1-4H3
InChIKeyDECDNXDRXXHWIF-UHFFFAOYSA-N
XLogP3.84
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 46268284
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide
CID 46268192
3-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 50749216
N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide
CID 46268213
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 10041521
N-(4-ethoxyphenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 100502447
N-(4-ethoxyphenyl)-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19576918
N-(4-ethoxyphenyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19212681
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2569760
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 40796334
4-ethoxy-N-(4-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1137873
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide (CID 46268202) is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide is CCOc1ccc(N(Cc2nc3nc(C)cc(C)n3n2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is DECDNXDRXXHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-5-31-20-10-8-19(9-11-20)27(32(29,30)21-12-6-16(2)7-13-21)15-22-25-23-24-17(3)14-18(4)28(23)26-22/h6-14H,5,15H2,1-4H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 46268202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).