tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate

C25H26N2O7S — CID 142641471

IUPACtert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
SMILESCOc1ccc(S(=O)(=O)N(OCc2cccnc2)c2c(C=O)cccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26N2O7S/c1-25(2,3)34-24(29)22-9-5-8-19(16-28)23(22)27(33-17-18-7-6-14-26-15-18)35(30,31)21-12-10-20(32-4)11-13-21/h5-16H,17H2,1-4H3
InChIKeyXEEBIKOBPSFYAN-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.19
Rot. Bonds9

About tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate

tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate (PubChem CID 142641471) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
PubChem CID142641471
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Nametert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
SMILESCOc1ccc(S(=O)(=O)N(OCc2cccnc2)c2c(C=O)cccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26N2O7S/c1-25(2,3)34-24(29)22-9-5-8-19(16-28)23(22)27(33-17-18-7-6-14-26-15-18)35(30,31)21-12-10-20(32-4)11-13-21/h5-16H,17H2,1-4H3
InChIKeyXEEBIKOBPSFYAN-UHFFFAOYSA-N
XLogP4.19
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
The IUPAC name of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate (CID 142641471) is tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate.
What is the SMILES notation for tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
The canonical SMILES for tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate is COc1ccc(S(=O)(=O)N(OCc2cccnc2)c2c(C=O)cccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
The InChIKey is XEEBIKOBPSFYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-25(2,3)34-24(29)22-9-5-8-19(16-28)23(22)27(33-17-18-7-6-14-26-15-18)35(30,31)21-12-10-20(32-4)11-13-21/h5-16H,17H2,1-4H3.
What are the key properties of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate has a molecular weight of 498.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate is sourced from PubChem (CID 142641471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).