methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate

C35H36N2O8S2 — CID 59583439

About methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate

methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate (PubChem CID 59583439) has the molecular formula C35H36N2O8S2 and a molecular weight of 676.81 g/mol. Its IUPAC name is methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate
• PubChem CID: 59583439
• Molecular Formula: C35H36N2O8S2
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.19
• IUPAC Name: methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1OC
• InChI: InChI=1S/C35H36N2O8S2/c1-35(2,3)31-21-27(29-14-11-19-36-33(29)45-23-24-12-9-8-10-13-24)20-26(32(31)43-4)16-15-25-17-18-28(22-30(25)34(38)44-5)37(46(6,39)40)47(7,41)42/h8-14,17-22H,23H2,1-7H3
• InChIKey: PTQUCAKRCFFNIT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 129.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?

The IUPAC name of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate (CID 59583439) is methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate.

What is the SMILES notation for methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?

The canonical SMILES for methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate is COC(=O)c1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1OC.

What is the InChIKey of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?

The InChIKey is PTQUCAKRCFFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8S2/c1-35(2,3)31-21-27(29-14-11-19-36-33(29)45-23-24-12-9-8-10-13-24)20-26(32(31)43-4)16-15-25-17-18-28(22-30(25)34(38)44-5)37(46(6,39)40)47(7,41)42/h8-14,17-22H,23H2,1-7H3.

What are the key properties of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?

methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate has a molecular weight of 676.81 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 59583439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).