3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide

C29H30FNO5S — CID 67675754

IUPAC3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(c2ccc(F)c(-c3ccccc3)c2S(=O)(=O)NC)C(=O)O1
InChIInChI=1S/C29H30FNO5S/c1-3-17-29(18-16-20-10-6-4-7-11-20)19-24(32)26(28(33)36-29)22-14-15-23(30)25(21-12-8-5-9-13-21)27(22)37(34,35)31-2/h4-15,31-32H,3,16-19H2,1-2H3
InChIKeyPQVUJQJFUTZYIK-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.79
Rot. Bonds9

About 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide

3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide (PubChem CID 67675754) has the molecular formula C29H30FNO5S and a molecular weight of 523.63 g/mol. Its IUPAC name is 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide
PubChem CID67675754
Molecular FormulaC29H30FNO5S
Molecular Weight523.63 g/mol
Exact Mass523.18
IUPAC Name3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(c2ccc(F)c(-c3ccccc3)c2S(=O)(=O)NC)C(=O)O1
InChIInChI=1S/C29H30FNO5S/c1-3-17-29(18-16-20-10-6-4-7-11-20)19-24(32)26(28(33)36-29)22-14-15-23(30)25(21-12-8-5-9-13-21)27(22)37(34,35)31-2/h4-15,31-32H,3,16-19H2,1-2H3
InChIKeyPQVUJQJFUTZYIK-UHFFFAOYSA-N
XLogP5.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide?
The IUPAC name of 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide (CID 67675754) is 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(c2ccc(F)c(-c3ccccc3)c2S(=O)(=O)NC)C(=O)O1.
What is the InChIKey of 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide?
The InChIKey is PQVUJQJFUTZYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5S/c1-3-17-29(18-16-20-10-6-4-7-11-20)19-24(32)26(28(33)36-29)22-14-15-23(30)25(21-12-8-5-9-13-21)27(22)37(34,35)31-2/h4-15,31-32H,3,16-19H2,1-2H3.
What are the key properties of 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide?
3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide has a molecular weight of 523.63 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-N-methyl-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67675754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).