6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole

C26H33N8O4S2- — CID 71197480

IUPAC6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NS(=O)[O-])cc4)nc32)c(C)c1
InChIInChI=1S/C26H34N8O4S2/c1-7-33(15-14-27-40(6,37)38)20-12-13-21(17(2)16-20)28-22-23(26(3,4)5)30-34-25(22)29-24(31-34)18-8-10-19(11-9-18)32-39(35)36/h8-13,16,27,32H,7,14-15H2,1-6H3,(H,35,36)/p-1/b28-22-
InChIKeyPUWGZGUNKGBIAN-SLMZUGIISA-M
MW585.74 g/mol
LogP3.22
Rot. Bonds10

About 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole

6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 71197480) has the molecular formula C26H33N8O4S2- and a molecular weight of 585.74 g/mol. Its IUPAC name is 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole
PubChem CID71197480
Molecular FormulaC26H33N8O4S2-
Molecular Weight585.74 g/mol
Exact Mass585.21
IUPAC Name6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NS(=O)[O-])cc4)nc32)c(C)c1
InChIInChI=1S/C26H34N8O4S2/c1-7-33(15-14-27-40(6,37)38)20-12-13-21(17(2)16-20)28-22-23(26(3,4)5)30-34-25(22)29-24(31-34)18-8-10-19(11-9-18)32-39(35)36/h8-13,16,27,32H,7,14-15H2,1-6H3,(H,35,36)/p-1/b28-22-
InChIKeyPUWGZGUNKGBIAN-SLMZUGIISA-M
XLogP3.22
TPSA157.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole 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 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole (CID 71197480) is 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NS(=O)[O-])cc4)nc32)c(C)c1.
What is the InChIKey of 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is PUWGZGUNKGBIAN-SLMZUGIISA-M. The full InChI is InChI=1S/C26H34N8O4S2/c1-7-33(15-14-27-40(6,37)38)20-12-13-21(17(2)16-20)28-22-23(26(3,4)5)30-34-25(22)29-24(31-34)18-8-10-19(11-9-18)32-39(35)36/h8-13,16,27,32H,7,14-15H2,1-6H3,(H,35,36)/p-1/b28-22-.
What are the key properties of 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole?
6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 585.74 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 71197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).