N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide

C32H34N2O6S2 — CID 54682297

IUPACN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C32H34N2O6S2/c1-20-16-28(25(31(2,3)4)17-26(20)34-42(38,39)24-12-8-22(19-33)9-13-24)41-29-27(36)18-32(5,40-30(29)37)15-14-21-6-10-23(35)11-7-21/h6-13,16-17,34-36H,14-15,18H2,1-5H3
InChIKeyLHNJRBKDYMHDNR-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.87
Rot. Bonds8

About N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide (PubChem CID 54682297) has the molecular formula C32H34N2O6S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
PubChem CID54682297
Molecular FormulaC32H34N2O6S2
Molecular Weight606.77 g/mol
Exact Mass606.19
IUPAC NameN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C32H34N2O6S2/c1-20-16-28(25(31(2,3)4)17-26(20)34-42(38,39)24-12-8-22(19-33)9-13-24)41-29-27(36)18-32(5,40-30(29)37)15-14-21-6-10-23(35)11-7-21/h6-13,16-17,34-36H,14-15,18H2,1-5H3
InChIKeyLHNJRBKDYMHDNR-UHFFFAOYSA-N
XLogP6.87
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide (CID 54682297) is N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide is Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The InChIKey is LHNJRBKDYMHDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6S2/c1-20-16-28(25(31(2,3)4)17-26(20)34-42(38,39)24-12-8-22(19-33)9-13-24)41-29-27(36)18-32(5,40-30(29)37)15-14-21-6-10-23(35)11-7-21/h6-13,16-17,34-36H,14-15,18H2,1-5H3.
What are the key properties of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide has a molecular weight of 606.77 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 54682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).