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

C25H32N2O5S — CID 139753011

IUPAC3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2cccc(-c3cccnc3S(N)(=O)=O)c2)C(=O)O1
InChIInChI=1S/C25H32N2O5S/c1-4-12-25(13-5-2)16-21(28)22(24(29)32-25)19(6-3)17-9-7-10-18(15-17)20-11-8-14-27-23(20)33(26,30)31/h7-11,14-15,19,28H,4-6,12-13,16H2,1-3H3,(H2,26,30,31)
InChIKeyFEXWIHHCKMAFNY-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.99
Rot. Bonds9

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

3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide (PubChem CID 139753011) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
PubChem CID139753011
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2cccc(-c3cccnc3S(N)(=O)=O)c2)C(=O)O1
InChIInChI=1S/C25H32N2O5S/c1-4-12-25(13-5-2)16-21(28)22(24(29)32-25)19(6-3)17-9-7-10-18(15-17)20-11-8-14-27-23(20)33(26,30)31/h7-11,14-15,19,28H,4-6,12-13,16H2,1-3H3,(H2,26,30,31)
InChIKeyFEXWIHHCKMAFNY-UHFFFAOYSA-N
XLogP4.99
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide (CID 139753011) is 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide is CCCC1(CCC)CC(O)=C(C(CC)c2cccc(-c3cccnc3S(N)(=O)=O)c2)C(=O)O1.
What is the InChIKey of 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is FEXWIHHCKMAFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-4-12-25(13-5-2)16-21(28)22(24(29)32-25)19(6-3)17-9-7-10-18(15-17)20-11-8-14-27-23(20)33(26,30)31/h7-11,14-15,19,28H,4-6,12-13,16H2,1-3H3,(H2,26,30,31).
What are the key properties of 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 472.61 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 139753011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).