4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

C34H38N2O5S — CID 54688903

IUPAC4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,31,36-37H,5,18-20,22H2,1-4H3
InChIKeyHDLWNHFOXFISPE-UHFFFAOYSA-N
MW586.75 g/mol
LogP7.42
Rot. Bonds10

About 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 54688903) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
PubChem CID54688903
Molecular FormulaC34H38N2O5S
Molecular Weight586.75 g/mol
Exact Mass586.25
IUPAC Name4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,31,36-37H,5,18-20,22H2,1-4H3
InChIKeyHDLWNHFOXFISPE-UHFFFAOYSA-N
XLogP7.42
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 54688903) is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The InChIKey is HDLWNHFOXFISPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,31,36-37H,5,18-20,22H2,1-4H3.
What are the key properties of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 586.75 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54688903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).