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

C32H34N2O5S — CID 54685691

IUPAC4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1
InChIInChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,34-35H,3-4,17-19,21H2,1-2H3
InChIKeySWZRJQGYMCZICW-UHFFFAOYSA-N
MW558.70 g/mol
LogP6.78
Rot. Bonds11

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

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (PubChem CID 54685691) has the molecular formula C32H34N2O5S and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
PubChem CID54685691
Molecular FormulaC32H34N2O5S
Molecular Weight558.70 g/mol
Exact Mass558.22
IUPAC Name4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1
InChIInChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,34-35H,3-4,17-19,21H2,1-2H3
InChIKeySWZRJQGYMCZICW-UHFFFAOYSA-N
XLogP6.78
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.78
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]propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (CID 54685691) is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]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]propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)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]propyl]phenyl]benzenesulfonamide?
The InChIKey is SWZRJQGYMCZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,34-35H,3-4,17-19,21H2,1-2H3.
What are the key properties of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide has a molecular weight of 558.70 g/mol, XLogP of 6.78, 11 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]propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).