N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide

C18H24N6O5S — CID 118728501

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
InChIKeyAFQCQDREJWBGHP-UHFFFAOYSA-N
MW436.49 g/mol
LogP0.15
Rot. Bonds8

About N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide

N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide (PubChem CID 118728501) has the molecular formula C18H24N6O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
PubChem CID118728501
Molecular FormulaC18H24N6O5S
Molecular Weight436.49 g/mol
Exact Mass436.15
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
InChIKeyAFQCQDREJWBGHP-UHFFFAOYSA-N
XLogP0.15
TPSA152.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide (CID 118728501) is N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
The InChIKey is AFQCQDREJWBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3.
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 118728501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).