[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate

C34H38N2O6S2 — CID 54682818

IUPAC[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,37H,15-16,19,36H2,1-6H3
InChIKeyIBZDJWJFDNGFPK-UHFFFAOYSA-N
MW634.82 g/mol
LogP7.35
Rot. Bonds9

About [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate (PubChem CID 54682818) has the molecular formula C34H38N2O6S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate
PubChem CID54682818
Molecular FormulaC34H38N2O6S2
Molecular Weight634.82 g/mol
Exact Mass634.22
IUPAC Name[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,37H,15-16,19,36H2,1-6H3
InChIKeyIBZDJWJFDNGFPK-UHFFFAOYSA-N
XLogP7.35
TPSA139.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 54682819
CID 54682819
CID 54686603
CID 54686603
CID 54688098
CID 54688098
CID 54688452
CID 54688452
CID 54682297
CID 54682297
CID 54688465
CID 54688465
CID 54688471
CID 54688471
CID 54688490
CID 54688490
CID 54688862
CID 54688862
CID 54688863
CID 54688863
CID 54689055
CID 54689055
CID 54685802
CID 54685802

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate?
The IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate (CID 54682818) is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate.
What is the SMILES notation for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate?
The canonical SMILES for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate?
The InChIKey is IBZDJWJFDNGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,37H,15-16,19,36H2,1-6H3.
What are the key properties of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate?
[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate has a molecular weight of 634.82 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 54682818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).