4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C23H27N3O6S — CID 10983585

IUPAC4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO
InChIInChI=1S/C23H27N3O6S/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26)
InChIKeyKPJXDJRWFUDSEA-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.75
Rot. Bonds9

About 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10983585) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID10983585
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO
InChIInChI=1S/C23H27N3O6S/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26)
InChIKeyKPJXDJRWFUDSEA-UHFFFAOYSA-N
XLogP3.75
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 10983585) is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO.
What is the InChIKey of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is KPJXDJRWFUDSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26).
What are the key properties of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 473.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).