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

C25H27N5O4S3 — CID 11006213

IUPAC4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cccs2)nc1
InChIInChI=1S/C25H27N5O4S3/c1-25(2,3)17-7-9-19(10-8-17)37(31,32)30-22-21(20-6-5-13-36-20)23(29-16-28-22)33-11-12-34-24-26-14-18(35-4)15-27-24/h5-10,13-16H,11-12H2,1-4H3,(H,28,29,30)
InChIKeyQJOCZMWMMREHAY-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.27
Rot. Bonds10

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

4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 11006213) has the molecular formula C25H27N5O4S3 and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID11006213
Molecular FormulaC25H27N5O4S3
Molecular Weight557.72 g/mol
Exact Mass557.12
IUPAC Name4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cccs2)nc1
InChIInChI=1S/C25H27N5O4S3/c1-25(2,3)17-7-9-19(10-8-17)37(31,32)30-22-21(20-6-5-13-36-20)23(29-16-28-22)33-11-12-34-24-26-14-18(35-4)15-27-24/h5-10,13-16H,11-12H2,1-4H3,(H,28,29,30)
InChIKeyQJOCZMWMMREHAY-UHFFFAOYSA-N
XLogP5.27
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.27
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-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 11006213) is 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cccs2)nc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QJOCZMWMMREHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S3/c1-25(2,3)17-7-9-19(10-8-17)37(31,32)30-22-21(20-6-5-13-36-20)23(29-16-28-22)33-11-12-34-24-26-14-18(35-4)15-27-24/h5-10,13-16H,11-12H2,1-4H3,(H,28,29,30).
What are the key properties of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 557.72 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11006213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).