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

C26H33NO5S — CID 67675778

IUPAC3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1
InChIInChI=1S/C26H33NO5S/c1-4-15-26(16-5-2)17-21(28)24(25(29)32-26)19(6-3)20-13-10-14-22(33(27,30)31)23(20)18-11-8-7-9-12-18/h7-14,19,28H,4-6,15-17H2,1-3H3,(H2,27,30,31)
InChIKeyPWBJWYOPHSWDFS-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.59
Rot. Bonds9

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

3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide (PubChem CID 67675778) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide
PubChem CID67675778
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1
InChIInChI=1S/C26H33NO5S/c1-4-15-26(16-5-2)17-21(28)24(25(29)32-26)19(6-3)20-13-10-14-22(33(27,30)31)23(20)18-11-8-7-9-12-18/h7-14,19,28H,4-6,15-17H2,1-3H3,(H2,27,30,31)
InChIKeyPWBJWYOPHSWDFS-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
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-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide (CID 67675778) is 3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide is CCCC1(CCC)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-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
The InChIKey is PWBJWYOPHSWDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-15-26(16-5-2)17-21(28)24(25(29)32-26)19(6-3)20-13-10-14-22(33(27,30)31)23(20)18-11-8-7-9-12-18/h7-14,19,28H,4-6,15-17H2,1-3H3,(H2,27,30,31).
What are the key properties of 3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 5.59, 9 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-dipropyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).