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

C26H33NO5S — CID 67675773

IUPACN-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)N(c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C26H33NO5S/c1-4-17-26(18-5-2)19-23(28)24(25(29)32-26)22(6-3)27(20-13-9-7-10-14-20)33(30,31)21-15-11-8-12-16-21/h7-16,22,28H,4-6,17-19H2,1-3H3
InChIKeyRGXPQDORIOIYBF-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.76
Rot. Bonds10

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

N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide (PubChem CID 67675773) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide
PubChem CID67675773
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC NameN-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)N(c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C26H33NO5S/c1-4-17-26(18-5-2)19-23(28)24(25(29)32-26)22(6-3)27(20-13-9-7-10-14-20)33(30,31)21-15-11-8-12-16-21/h7-16,22,28H,4-6,17-19H2,1-3H3
InChIKeyRGXPQDORIOIYBF-UHFFFAOYSA-N
XLogP5.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide (CID 67675773) is N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide is CCCC1(CCC)CC(O)=C(C(CC)N(c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide?
The InChIKey is RGXPQDORIOIYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-17-26(18-5-2)19-23(28)24(25(29)32-26)22(6-3)27(20-13-9-7-10-14-20)33(30,31)21-15-11-8-12-16-21/h7-16,22,28H,4-6,17-19H2,1-3H3.
What are the key properties of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide?
N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 67675773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).