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

C26H32FNO5S — CID 54711628

IUPAC4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,28-29H,4-6,14-15,17H2,1-3H3
InChIKeyJJUKGKSZZSLEBS-UHFFFAOYSA-N
MW489.61 g/mol
LogP6.22
Rot. Bonds10

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

4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide (PubChem CID 54711628) has the molecular formula C26H32FNO5S and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
PubChem CID54711628
Molecular FormulaC26H32FNO5S
Molecular Weight489.61 g/mol
Exact Mass489.20
IUPAC Name4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,28-29H,4-6,14-15,17H2,1-3H3
InChIKeyJJUKGKSZZSLEBS-UHFFFAOYSA-N
XLogP6.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide (CID 54711628) is 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide is CCCC1(CCC)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1.
What is the InChIKey of 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide?
The InChIKey is JJUKGKSZZSLEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,28-29H,4-6,14-15,17H2,1-3H3.
What are the key properties of 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54711628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).