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

C33H38FNO5S — CID 54711520

IUPAC4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C33H38FNO5S/c1-5-19-33(20-18-23-10-7-6-8-11-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-12-9-13-26(21-24)35-41(38,39)27-16-14-25(34)15-17-27/h6-17,21,30,35-36H,5,18-20,22H2,1-4H3
InChIKeyYLYCYASVEHAIKW-UHFFFAOYSA-N
MW579.73 g/mol
LogP7.69
Rot. Bonds10

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

4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 54711520) has the molecular formula C33H38FNO5S and a molecular weight of 579.73 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
PubChem CID54711520
Molecular FormulaC33H38FNO5S
Molecular Weight579.73 g/mol
Exact Mass579.25
IUPAC Name4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C33H38FNO5S/c1-5-19-33(20-18-23-10-7-6-8-11-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-12-9-13-26(21-24)35-41(38,39)27-16-14-25(34)15-17-27/h6-17,21,30,35-36H,5,18-20,22H2,1-4H3
InChIKeyYLYCYASVEHAIKW-UHFFFAOYSA-N
XLogP7.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 57.69
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-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 54711520) is 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The InChIKey is YLYCYASVEHAIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5S/c1-5-19-33(20-18-23-10-7-6-8-11-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-12-9-13-26(21-24)35-41(38,39)27-16-14-25(34)15-17-27/h6-17,21,30,35-36H,5,18-20,22H2,1-4H3.
What are the key properties of 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 579.73 g/mol, XLogP of 7.69, 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-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54711520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).