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

C31H35NO5S — CID 67676003

IUPAC6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide
SMILESCCCc1ccc(C2=C(O)CC(CCC)(CCc3ccccc3)OC2=O)c(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C31H35NO5S/c1-3-11-23-16-17-25(29(38(32,35)36)27(23)24-14-9-6-10-15-24)28-26(33)21-31(19-4-2,37-30(28)34)20-18-22-12-7-5-8-13-22/h5-10,12-17,33H,3-4,11,18-21H2,1-2H3,(H2,32,35,36)
InChIKeyGWWRTMOACHBVOU-UHFFFAOYSA-N
MW533.69 g/mol
LogP6.34
Rot. Bonds10

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

6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide (PubChem CID 67676003) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide.

Molecular Properties

Compound Name6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide
PubChem CID67676003
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC Name6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide
SMILESCCCc1ccc(C2=C(O)CC(CCC)(CCc3ccccc3)OC2=O)c(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C31H35NO5S/c1-3-11-23-16-17-25(29(38(32,35)36)27(23)24-14-9-6-10-15-24)28-26(33)21-31(19-4-2,37-30(28)34)20-18-22-12-7-5-8-13-22/h5-10,12-17,33H,3-4,11,18-21H2,1-2H3,(H2,32,35,36)
InChIKeyGWWRTMOACHBVOU-UHFFFAOYSA-N
XLogP6.34
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 ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide?
The IUPAC name of 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide (CID 67676003) is 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide.
What is the SMILES notation for 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide?
The canonical SMILES for 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide is CCCc1ccc(C2=C(O)CC(CCC)(CCc3ccccc3)OC2=O)c(S(N)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide?
The InChIKey is GWWRTMOACHBVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-3-11-23-16-17-25(29(38(32,35)36)27(23)24-14-9-6-10-15-24)28-26(33)21-31(19-4-2,37-30(28)34)20-18-22-12-7-5-8-13-22/h5-10,12-17,33H,3-4,11,18-21H2,1-2H3,(H2,32,35,36).
What are the key properties of 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide?
6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide has a molecular weight of 533.69 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2-phenyl-3-propylbenzenesulfonamide is sourced from PubChem (CID 67676003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).