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

C34H38N2O5S2 — CID 54688098

IUPACN-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36-37H,16-17,20H2,1-6H3/t34-/m0/s1
InChIKeyIXJAXZKOJAKTGA-UMSFTDKQSA-N
MW618.82 g/mol
LogP7.80
Rot. Bonds9

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

N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide (PubChem CID 54688098) has the molecular formula C34H38N2O5S2 and a molecular weight of 618.82 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
PubChem CID54688098
Molecular FormulaC34H38N2O5S2
Molecular Weight618.82 g/mol
Exact Mass618.22
IUPAC NameN-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36-37H,16-17,20H2,1-6H3/t34-/m0/s1
InChIKeyIXJAXZKOJAKTGA-UMSFTDKQSA-N
XLogP7.80
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-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-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide (CID 54688098) is N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide is Cc1cc(SC2=C(O)C[C@@](CCc3ccccc3)(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-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
The InChIKey is IXJAXZKOJAKTGA-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,36-37H,16-17,20H2,1-6H3/t34-/m0/s1.
What are the key properties of N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide?
N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide has a molecular weight of 618.82 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 54688098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).