methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate

C33H32N2O5S — CID 59583474

IUPACmethyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H32N2O5S/c1-33(2,3)27-19-24(13-14-25-15-16-28(35-41(5,37)38)21-30(25)32(36)39-4)18-26(20-27)29-12-9-17-34-31(29)40-22-23-10-7-6-8-11-23/h6-12,15-21,35H,22H2,1-5H3
InChIKeySKWRQHGQIZXNFL-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.18
Rot. Bonds7

About methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate

methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate (PubChem CID 59583474) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate
PubChem CID59583474
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC Namemethyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cc(NS(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H32N2O5S/c1-33(2,3)27-19-24(13-14-25-15-16-28(35-41(5,37)38)21-30(25)32(36)39-4)18-26(20-27)29-12-9-17-34-31(29)40-22-23-10-7-6-8-11-23/h6-12,15-21,35H,22H2,1-5H3
InChIKeySKWRQHGQIZXNFL-UHFFFAOYSA-N
XLogP6.18
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate?
The IUPAC name of methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate (CID 59583474) is methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate is COC(=O)c1cc(NS(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate?
The InChIKey is SKWRQHGQIZXNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-33(2,3)27-19-24(13-14-25-15-16-28(35-41(5,37)38)21-30(25)32(36)39-4)18-26(20-27)29-12-9-17-34-31(29)40-22-23-10-7-6-8-11-23/h6-12,15-21,35H,22H2,1-5H3.
What are the key properties of methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate?
methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate has a molecular weight of 568.70 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-tert-butyl-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]-5-(methanesulfonamido)benzoate is sourced from PubChem (CID 59583474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).