3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide

C20H27N7O4S — CID 90675940

IUPAC3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
InChIKeyQUEUNRRRUROGBT-UHFFFAOYSA-N
MW461.55 g/mol
LogP0.74
Rot. Bonds8

About 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide

3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 90675940) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
PubChem CID90675940
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC Name3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
InChIKeyQUEUNRRRUROGBT-UHFFFAOYSA-N
XLogP0.74
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 90675940) is 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is QUEUNRRRUROGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 461.55 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 90675940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).