4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C25H31N3O6S — CID 10994718

IUPAC4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCCO)c1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)18-10-12-21(13-11-18)35(30,31)28-23-22(34-20-9-7-8-19(16-20)32-4)24(27-17-26-23)33-15-6-5-14-29/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H,26,27,28)
InChIKeyWMPQUVVOKPOBPK-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.53
Rot. Bonds11

About 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10994718) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID10994718
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCCO)c1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)18-10-12-21(13-11-18)35(30,31)28-23-22(34-20-9-7-8-19(16-20)32-4)24(27-17-26-23)33-15-6-5-14-29/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H,26,27,28)
InChIKeyWMPQUVVOKPOBPK-UHFFFAOYSA-N
XLogP4.53
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 10994718) is 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCCO)c1.
What is the InChIKey of 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is WMPQUVVOKPOBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-25(2,3)18-10-12-21(13-11-18)35(30,31)28-23-22(34-20-9-7-8-19(16-20)32-4)24(27-17-26-23)33-15-6-5-14-29/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H,26,27,28).
What are the key properties of 4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.53, 11 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-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10994718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).