3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide

C31H35NO5S — CID 67676004

IUPAC3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1
InChIInChI=1S/C31H35NO5S/c1-3-19-31(20-18-22-12-7-5-8-13-22)21-26(33)29(30(34)37-31)24(4-2)25-16-11-17-27(38(32,35)36)28(25)23-14-9-6-10-15-23/h5-17,24,33H,3-4,18-21H2,1-2H3,(H2,32,35,36)
InChIKeyFUVOCXWINSHHDF-UHFFFAOYSA-N
MW533.69 g/mol
LogP6.43
Rot. Bonds10

About 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide

3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide (PubChem CID 67676004) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide
PubChem CID67676004
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC Name3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1
InChIInChI=1S/C31H35NO5S/c1-3-19-31(20-18-22-12-7-5-8-13-22)21-26(33)29(30(34)37-31)24(4-2)25-16-11-17-27(38(32,35)36)28(25)23-14-9-6-10-15-23/h5-17,24,33H,3-4,18-21H2,1-2H3,(H2,32,35,36)
InChIKeyFUVOCXWINSHHDF-UHFFFAOYSA-N
XLogP6.43
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide?
The IUPAC name of 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide (CID 67676004) is 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide?
The canonical SMILES for 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1.
What is the InChIKey of 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide?
The InChIKey is FUVOCXWINSHHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-3-19-31(20-18-22-12-7-5-8-13-22)21-26(33)29(30(34)37-31)24(4-2)25-16-11-17-27(38(32,35)36)28(25)23-14-9-6-10-15-23/h5-17,24,33H,3-4,18-21H2,1-2H3,(H2,32,35,36).
What are the key properties of 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide?
3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide has a molecular weight of 533.69 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67676004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).