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

C27H28ClN5O4S2 — CID 11813940

IUPAC4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C27H28ClN5O4S2/c1-27(2,3)19-7-11-22(12-8-19)39(34,35)33-24-23(18-5-9-20(28)10-6-18)25(32-17-31-24)36-13-14-37-26-29-15-21(38-4)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
InChIKeyHLBYTAOMOJMGAV-UHFFFAOYSA-N
MW586.14 g/mol
LogP5.86
Rot. Bonds10

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

4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11813940) has the molecular formula C27H28ClN5O4S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID11813940
Molecular FormulaC27H28ClN5O4S2
Molecular Weight586.14 g/mol
Exact Mass585.13
IUPAC Name4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C27H28ClN5O4S2/c1-27(2,3)19-7-11-22(12-8-19)39(34,35)33-24-23(18-5-9-20(28)10-6-18)25(32-17-31-24)36-13-14-37-26-29-15-21(38-4)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
InChIKeyHLBYTAOMOJMGAV-UHFFFAOYSA-N
XLogP5.86
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 55.86
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-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 11813940) is 4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-chlorophenyl)-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(Cl)cc2)nc1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is HLBYTAOMOJMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S2/c1-27(2,3)19-7-11-22(12-8-19)39(34,35)33-24-23(18-5-9-20(28)10-6-18)25(32-17-31-24)36-13-14-37-26-29-15-21(38-4)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 586.14 g/mol, XLogP of 5.86, 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-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11813940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).