4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide

C40H42N2O8S — CID 157406254

IUPAC4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide
SMILESCOc1cc(OC)cc(-c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCC(=O)Cc3ccccn3)c2)c1
InChIInChI=1S/C40H42N2O8S/c1-40(2,3)29-14-16-34(17-15-29)51(44,45)42-35-23-28(27-21-32(46-4)26-33(22-27)47-5)24-38(39(35)50-37-13-8-7-12-36(37)48-6)49-20-18-31(43)25-30-11-9-10-19-41-30/h7-17,19,21-24,26,42H,18,20,25H2,1-6H3
InChIKeyZNGDLYZDHPLYAR-UHFFFAOYSA-N
MW710.85 g/mol
LogP8.25
Rot. Bonds15

About 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide

4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide (PubChem CID 157406254) has the molecular formula C40H42N2O8S and a molecular weight of 710.85 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide
PubChem CID157406254
Molecular FormulaC40H42N2O8S
Molecular Weight710.85 g/mol
Exact Mass710.27
IUPAC Name4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide
SMILESCOc1cc(OC)cc(-c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCC(=O)Cc3ccccn3)c2)c1
InChIInChI=1S/C40H42N2O8S/c1-40(2,3)29-14-16-34(17-15-29)51(44,45)42-35-23-28(27-21-32(46-4)26-33(22-27)47-5)24-38(39(35)50-37-13-8-7-12-36(37)48-6)49-20-18-31(43)25-30-11-9-10-19-41-30/h7-17,19,21-24,26,42H,18,20,25H2,1-6H3
InChIKeyZNGDLYZDHPLYAR-UHFFFAOYSA-N
XLogP8.25
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide (CID 157406254) is 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide is COc1cc(OC)cc(-c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCC(=O)Cc3ccccn3)c2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide?
The InChIKey is ZNGDLYZDHPLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O8S/c1-40(2,3)29-14-16-34(17-15-29)51(44,45)42-35-23-28(27-21-32(46-4)26-33(22-27)47-5)24-38(39(35)50-37-13-8-7-12-36(37)48-6)49-20-18-31(43)25-30-11-9-10-19-41-30/h7-17,19,21-24,26,42H,18,20,25H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide?
4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide has a molecular weight of 710.85 g/mol, XLogP of 8.25, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 157406254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).