5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid

C33H38N8O9S3 — CID 58776945

About 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid

5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid (PubChem CID 58776945) has the molecular formula C33H38N8O9S3 and a molecular weight of 786.91 g/mol. Its IUPAC name is 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid
• PubChem CID: 58776945
• Molecular Formula: C33H38N8O9S3
• Molecular Weight: 786.91 g/mol
• Exact Mass: 786.19
• IUPAC Name: 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid
• SMILES: CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)cc4)nc32)c(C)c1
• InChI: InChI=1S/C33H38N8O9S3/c1-7-40(15-14-34-51(6,43)44)24-12-13-27(20(2)16-24)36-28-29(33(3,4)5)38-41-31(28)37-30(39-41)21-8-10-23(11-9-21)35-32(42)22-17-25(52(45,46)47)19-26(18-22)53(48,49)50/h8-13,16-19,34H,7,14-15H2,1-6H3,(H,35,42)(H,45,46,47)(H,48,49,50)/b36-28-
• InChIKey: CYMLHGIDBPGPNR-DKJXEYTPSA-N
• XLogP: 3.76
• TPSA: 242.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.91
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

The IUPAC name of 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid (CID 58776945) is 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)cc4)nc32)c(C)c1.

What is the InChIKey of 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

The InChIKey is CYMLHGIDBPGPNR-DKJXEYTPSA-N. The full InChI is InChI=1S/C33H38N8O9S3/c1-7-40(15-14-34-51(6,43)44)24-12-13-27(20(2)16-24)36-28-29(33(3,4)5)38-41-31(28)37-30(39-41)21-8-10-23(11-9-21)35-32(42)22-17-25(52(45,46)47)19-26(18-22)53(48,49)50/h8-13,16-19,34H,7,14-15H2,1-6H3,(H,35,42)(H,45,46,47)(H,48,49,50)/b36-28-.

What are the key properties of 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid has a molecular weight of 786.91 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 58776945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).