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

C34H38N2O6S2 — CID 54682819

IUPACN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,36-38H,15-16,19H2,1-6H3
InChIKeyUKFRNWGZXOXDMU-UHFFFAOYSA-N
MW634.82 g/mol
LogP7.51
Rot. Bonds9

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

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide (PubChem CID 54682819) has the molecular formula C34H38N2O6S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
PubChem CID54682819
Molecular FormulaC34H38N2O6S2
Molecular Weight634.82 g/mol
Exact Mass634.22
IUPAC NameN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,36-38H,15-16,19H2,1-6H3
InChIKeyUKFRNWGZXOXDMU-UHFFFAOYSA-N
XLogP7.51
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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]-6-oxo-2-propan-2-yl-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]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide (CID 54682819) is N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-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]-6-oxo-2-propan-2-yl-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]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)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]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The InChIKey is UKFRNWGZXOXDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,36-38H,15-16,19H2,1-6H3.
What are the key properties of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide has a molecular weight of 634.82 g/mol, XLogP of 7.51, 9 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]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 54682819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).