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

C29H33N5O4S2 — CID 19689477

IUPAC4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1
InChIInChI=1S/C29H33N5O4S2/c1-6-39-23-17-30-28(31-18-23)38-16-15-37-27-25(21-9-7-20(2)8-10-21)26(32-19-33-27)34-40(35,36)24-13-11-22(12-14-24)29(3,4)5/h7-14,17-19H,6,15-16H2,1-5H3,(H,32,33,34)
InChIKeyIISYZPFDUHRAOH-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.91
Rot. Bonds11

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

4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19689477) has the molecular formula C29H33N5O4S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID19689477
Molecular FormulaC29H33N5O4S2
Molecular Weight579.75 g/mol
Exact Mass579.20
IUPAC Name4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1
InChIInChI=1S/C29H33N5O4S2/c1-6-39-23-17-30-28(31-18-23)38-16-15-37-27-25(21-9-7-20(2)8-10-21)26(32-19-33-27)34-40(35,36)24-13-11-22(12-14-24)29(3,4)5/h7-14,17-19H,6,15-16H2,1-5H3,(H,32,33,34)
InChIKeyIISYZPFDUHRAOH-UHFFFAOYSA-N
XLogP5.91
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.91
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-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 19689477) is 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is CCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is IISYZPFDUHRAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S2/c1-6-39-23-17-30-28(31-18-23)38-16-15-37-27-25(21-9-7-20(2)8-10-21)26(32-19-33-27)34-40(35,36)24-13-11-22(12-14-24)29(3,4)5/h7-14,17-19H,6,15-16H2,1-5H3,(H,32,33,34).
What are the key properties of 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 579.75 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19689477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).