4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

C28H31N5O4S2 — CID 11827880

IUPAC4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1
InChIInChI=1S/C28H31N5O4S2/c1-19-6-8-20(9-7-19)24-25(33-39(34,35)23-12-10-21(11-13-23)28(2,3)4)31-18-32-26(24)36-14-15-37-27-29-16-22(38-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
InChIKeyDTLMULCWQFHTAB-UHFFFAOYSA-N
MW565.72 g/mol
LogP5.52
Rot. Bonds10

About 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11827880) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID11827880
Molecular FormulaC28H31N5O4S2
Molecular Weight565.72 g/mol
Exact Mass565.18
IUPAC Name4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1
InChIInChI=1S/C28H31N5O4S2/c1-19-6-8-20(9-7-19)24-25(33-39(34,35)23-12-10-21(11-13-23)28(2,3)4)31-18-32-26(24)36-14-15-37-27-29-16-22(38-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
InChIKeyDTLMULCWQFHTAB-UHFFFAOYSA-N
XLogP5.52
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 11827880) is 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is DTLMULCWQFHTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-19-6-8-20(9-7-19)24-25(33-39(34,35)23-12-10-21(11-13-23)28(2,3)4)31-18-32-26(24)36-14-15-37-27-29-16-22(38-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 565.72 g/mol, XLogP of 5.52, 10 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-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11827880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).