4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

C28H31N5O6S — CID 10984617

IUPAC4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C)cn2)c1
InChIInChI=1S/C28H31N5O6S/c1-19-16-29-27(30-17-19)38-14-13-37-26-24(39-22-8-6-7-21(15-22)36-5)25(31-18-32-26)33-40(34,35)23-11-9-20(10-12-23)28(2,3)4/h6-12,15-18H,13-14H2,1-5H3,(H,31,32,33)
InChIKeyQUBGRIQQMPKMDD-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.93
Rot. Bonds11

About 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10984617) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID10984617
Molecular FormulaC28H31N5O6S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC Name4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C)cn2)c1
InChIInChI=1S/C28H31N5O6S/c1-19-16-29-27(30-17-19)38-14-13-37-26-24(39-22-8-6-7-21(15-22)36-5)25(31-18-32-26)33-40(34,35)23-11-9-20(10-12-23)28(2,3)4/h6-12,15-18H,13-14H2,1-5H3,(H,31,32,33)
InChIKeyQUBGRIQQMPKMDD-UHFFFAOYSA-N
XLogP4.93
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 10984617) is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C)cn2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QUBGRIQQMPKMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-19-16-29-27(30-17-19)38-14-13-37-26-24(39-22-8-6-7-21(15-22)36-5)25(31-18-32-26)33-40(34,35)23-11-9-20(10-12-23)28(2,3)4/h6-12,15-18H,13-14H2,1-5H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 565.65 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10984617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).