benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C27H35N5O6S — CID 11249907

IUPACbenzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H29N5O3.C6H6O3S/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5;7-10(8,9)6-4-2-1-3-5-6/h7-8,13H,9-12H2,1-6H3;1-5H,(H,7,8,9)
InChIKeyZQUBMILBXQLTDU-UHFFFAOYSA-N
MW557.67 g/mol
LogP3.76
Rot. Bonds10

About benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 11249907) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID11249907
Molecular FormulaC27H35N5O6S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Namebenzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H29N5O3.C6H6O3S/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5;7-10(8,9)6-4-2-1-3-5-6/h7-8,13H,9-12H2,1-6H3;1-5H,(H,7,8,9)
InChIKeyZQUBMILBXQLTDU-UHFFFAOYSA-N
XLogP3.76
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 11249907) is benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is ZQUBMILBXQLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.C6H6O3S/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5;7-10(8,9)6-4-2-1-3-5-6/h7-8,13H,9-12H2,1-6H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 557.67 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 11249907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).