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

C30H33N3O7S — CID 139615672

IUPAC4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCO)n2)cc1
InChIInChI=1S/C30H33N3O7S/c1-30(2,3)21-12-16-23(17-13-21)41(35,36)33-28-26(40-25-9-7-6-8-24(25)38-5)29(39-19-18-34)32-27(31-28)20-10-14-22(37-4)15-11-20/h6-17,34H,18-19H2,1-5H3,(H,31,32,33)
InChIKeyQMTNNJPUPIKUIZ-UHFFFAOYSA-N
MW579.68 g/mol
LogP5.42
Rot. Bonds11

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

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 139615672) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID139615672
Molecular FormulaC30H33N3O7S
Molecular Weight579.68 g/mol
Exact Mass579.20
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCO)n2)cc1
InChIInChI=1S/C30H33N3O7S/c1-30(2,3)21-12-16-23(17-13-21)41(35,36)33-28-26(40-25-9-7-6-8-24(25)38-5)29(39-19-18-34)32-27(31-28)20-10-14-22(37-4)15-11-20/h6-17,34H,18-19H2,1-5H3,(H,31,32,33)
InChIKeyQMTNNJPUPIKUIZ-UHFFFAOYSA-N
XLogP5.42
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288
Bosentan potassium
CID 66744754
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061
4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 19595030
4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
CID 44629287
CID 67849083
CID 67849083
4-tert-butyl-N-[6-chloro-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[6-(2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
CID 158312886
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide
CID 57164630
4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 18931082
4-tert-butyl-2,3,5,6-tetradeuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 25207767

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 139615672) is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCO)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QMTNNJPUPIKUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-30(2,3)21-12-16-23(17-13-21)41(35,36)33-28-26(40-25-9-7-6-8-24(25)38-5)29(39-19-18-34)32-27(31-28)20-10-14-22(37-4)15-11-20/h6-17,34H,18-19H2,1-5H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 579.68 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 139615672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).