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

C32H34FNO5S — CID 54688023

IUPAC4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C(=O)O1
InChIInChI=1S/C32H34FNO5S/c1-2-16-32(17-15-23-7-4-3-5-8-23)22-28(35)29(30(36)39-32)31(18-19-31)21-24-9-6-10-26(20-24)34-40(37,38)27-13-11-25(33)12-14-27/h3-14,20,34-35H,2,15-19,21-22H2,1H3
InChIKeyNKOAJBMTRIVPEL-UHFFFAOYSA-N
MW563.69 g/mol
LogP6.88
Rot. Bonds11

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

4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide (PubChem CID 54688023) has the molecular formula C32H34FNO5S and a molecular weight of 563.69 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
PubChem CID54688023
Molecular FormulaC32H34FNO5S
Molecular Weight563.69 g/mol
Exact Mass563.21
IUPAC Name4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C(=O)O1
InChIInChI=1S/C32H34FNO5S/c1-2-16-32(17-15-23-7-4-3-5-8-23)22-28(35)29(30(36)39-32)31(18-19-31)21-24-9-6-10-26(20-24)34-40(37,38)27-13-11-25(33)12-14-27/h3-14,20,34-35H,2,15-19,21-22H2,1H3
InChIKeyNKOAJBMTRIVPEL-UHFFFAOYSA-N
XLogP6.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
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-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide (CID 54688023) is 4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]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]cyclopropyl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)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]cyclopropyl]methyl]phenyl]benzenesulfonamide?
The InChIKey is NKOAJBMTRIVPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO5S/c1-2-16-32(17-15-23-7-4-3-5-8-23)22-28(35)29(30(36)39-32)31(18-19-31)21-24-9-6-10-26(20-24)34-40(37,38)27-13-11-25(33)12-14-27/h3-14,20,34-35H,2,15-19,21-22H2,1H3.
What are the key properties of 4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide has a molecular weight of 563.69 g/mol, XLogP of 6.88, 11 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]cyclopropyl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54688023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).