disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

C29H36N8Na2O9S3 — CID 58776953

IUPACdisodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3c2nnc3C(C)NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C29H38N8O9S3.2Na/c1-8-36(12-11-30-48(7,40)41)20-9-10-23(17(2)13-20)32-24-25(29(4,5)6)35-37-26(33-34-27(24)37)18(3)31-28(38)19-14-21(47-46-45-39)16-22(15-19)49(42,43)44;;/h9-10,13-16,18,30,39H,8,11-12H2,1-7H3,(H,31,38)(H,42,43,44);;/q;2*+1/p-2/b32-24-;;
InChIKeyKDFCEGIIHQJXDY-KLDAOQRTSA-L
MW782.83 g/mol
LogP-4.02
Rot. Bonds14

About disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 58776953) has the molecular formula C29H36N8Na2O9S3 and a molecular weight of 782.83 g/mol. Its IUPAC name is disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
PubChem CID58776953
Molecular FormulaC29H36N8Na2O9S3
Molecular Weight782.83 g/mol
Exact Mass782.16
IUPAC Namedisodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3c2nnc3C(C)NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C29H38N8O9S3.2Na/c1-8-36(12-11-30-48(7,40)41)20-9-10-23(17(2)13-20)32-24-25(29(4,5)6)35-37-26(33-34-27(24)37)18(3)31-28(38)19-14-21(47-46-45-39)16-22(15-19)49(42,43)44;;/h9-10,13-16,18,30,39H,8,11-12H2,1-7H3,(H,31,38)(H,42,43,44);;/q;2*+1/p-2/b32-24-;;
InChIKeyKDFCEGIIHQJXDY-KLDAOQRTSA-L
XLogP-4.02
TPSA232.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 5-4.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (CID 58776953) is disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3c2nnc3C(C)NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c(C)c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is KDFCEGIIHQJXDY-KLDAOQRTSA-L. The full InChI is InChI=1S/C29H38N8O9S3.2Na/c1-8-36(12-11-30-48(7,40)41)20-9-10-23(17(2)13-20)32-24-25(29(4,5)6)35-37-26(33-34-27(24)37)18(3)31-28(38)19-14-21(47-46-45-39)16-22(15-19)49(42,43)44;;/h9-10,13-16,18,30,39H,8,11-12H2,1-7H3,(H,31,38)(H,42,43,44);;/q;2*+1/p-2/b32-24-;;.
What are the key properties of disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 782.83 g/mol, XLogP of -4.02, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 58776953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).