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

C31H34FNO5S — CID 67697091

IUPAC4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C31H34FNO5S/c1-2-19-31(20-18-23-8-4-3-5-9-23)22-29(34)28(30(35)38-31)13-7-11-24-10-6-12-26(21-24)33-39(36,37)27-16-14-25(32)15-17-27/h3-6,8-10,12,14-17,21,33-34H,2,7,11,13,18-20,22H2,1H3
InChIKeyGQDTUVOYGYOQAE-UHFFFAOYSA-N
MW551.68 g/mol
LogP6.88
Rot. Bonds12

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

4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (PubChem CID 67697091) has the molecular formula C31H34FNO5S and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
PubChem CID67697091
Molecular FormulaC31H34FNO5S
Molecular Weight551.68 g/mol
Exact Mass551.21
IUPAC Name4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C31H34FNO5S/c1-2-19-31(20-18-23-8-4-3-5-9-23)22-29(34)28(30(35)38-31)13-7-11-24-10-6-12-26(21-24)33-39(36,37)27-16-14-25(32)15-17-27/h3-6,8-10,12,14-17,21,33-34H,2,7,11,13,18-20,22H2,1H3
InChIKeyGQDTUVOYGYOQAE-UHFFFAOYSA-N
XLogP6.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.88
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-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (CID 67697091) is 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1.
What is the InChIKey of 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
The InChIKey is GQDTUVOYGYOQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO5S/c1-2-19-31(20-18-23-8-4-3-5-9-23)22-29(34)28(30(35)38-31)13-7-11-24-10-6-12-26(21-24)33-39(36,37)27-16-14-25(32)15-17-27/h3-6,8-10,12,14-17,21,33-34H,2,7,11,13,18-20,22H2,1H3.
What are the key properties of 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide has a molecular weight of 551.68 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67697091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).