6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide

C26H33NO5S — CID 67675775

IUPAC6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide
SMILESCCCc1ccc(C2=C(O)CC(CCC)(CCC)OC2=O)c(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C26H33NO5S/c1-4-10-18-13-14-20(24(33(27,30)31)22(18)19-11-8-7-9-12-19)23-21(28)17-26(15-5-2,16-6-3)32-25(23)29/h7-9,11-14,28H,4-6,10,15-17H2,1-3H3,(H2,27,30,31)
InChIKeyZQWRKVHSUIIDFJ-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.51
Rot. Bonds9

About 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide

6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide (PubChem CID 67675775) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide.

Molecular Properties

Compound Name6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide
PubChem CID67675775
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide
SMILESCCCc1ccc(C2=C(O)CC(CCC)(CCC)OC2=O)c(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C26H33NO5S/c1-4-10-18-13-14-20(24(33(27,30)31)22(18)19-11-8-7-9-12-19)23-21(28)17-26(15-5-2,16-6-3)32-25(23)29/h7-9,11-14,28H,4-6,10,15-17H2,1-3H3,(H2,27,30,31)
InChIKeyZQWRKVHSUIIDFJ-UHFFFAOYSA-N
XLogP5.51
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.51
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-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
The IUPAC name of 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide (CID 67675775) is 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide.
What is the SMILES notation for 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
The canonical SMILES for 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide is CCCc1ccc(C2=C(O)CC(CCC)(CCC)OC2=O)c(S(N)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
The InChIKey is ZQWRKVHSUIIDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-10-18-13-14-20(24(33(27,30)31)22(18)19-11-8-7-9-12-19)23-21(28)17-26(15-5-2,16-6-3)32-25(23)29/h7-9,11-14,28H,4-6,10,15-17H2,1-3H3,(H2,27,30,31).
What are the key properties of 6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 5.51, 9 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-dipropyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide is sourced from PubChem (CID 67675775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).