N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide

C22H23N5O4S — CID 46268284

IUPACN-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N5O4S/c1-4-31-18-9-7-17(8-10-18)26(32(29,30)19-11-5-15(2)6-12-19)14-20-24-22-23-16(3)13-21(28)27(22)25-20/h5-13H,4,14H2,1-3H3,(H,23,24,25)
InChIKeyCDBIUCUARACFBX-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.83
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide

N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide (PubChem CID 46268284) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide
PubChem CID46268284
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N5O4S/c1-4-31-18-9-7-17(8-10-18)26(32(29,30)19-11-5-15(2)6-12-19)14-20-24-22-23-16(3)13-21(28)27(22)25-20/h5-13H,4,14H2,1-3H3,(H,23,24,25)
InChIKeyCDBIUCUARACFBX-UHFFFAOYSA-N
XLogP2.83
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide
CID 46268281
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 46268202
N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
CID 50749255
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
N-(4-ethoxyphenyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 4911266
4-ethoxy-N-(4-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1137873
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30215078
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(2,4-dimethylphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43896842
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 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) is N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide is CCOc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is CDBIUCUARACFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-4-31-18-9-7-17(8-10-18)26(32(29,30)19-11-5-15(2)6-12-19)14-20-24-22-23-16(3)13-21(28)27(22)25-20/h5-13H,4,14H2,1-3H3,(H,23,24,25).
What are the key properties of N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 46268284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).