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

C31H34FNO5S — CID 54688871

IUPAC4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C31H34FNO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(34)29(30(35)38-31)27(4-2)23-11-8-12-25(20-23)33-39(36,37)26-15-13-24(32)14-16-26/h5-16,20,27,33-34H,3-4,17-19,21H2,1-2H3
InChIKeyQGDDBHANGIGIBF-UHFFFAOYSA-N
MW551.68 g/mol
LogP7.05
Rot. Bonds11

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

4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (PubChem CID 54688871) has the molecular formula C31H34FNO5S and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
PubChem CID54688871
Molecular FormulaC31H34FNO5S
Molecular Weight551.68 g/mol
Exact Mass551.21
IUPAC Name4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C31H34FNO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(34)29(30(35)38-31)27(4-2)23-11-8-12-25(20-23)33-39(36,37)26-15-13-24(32)14-16-26/h5-16,20,27,33-34H,3-4,17-19,21H2,1-2H3
InChIKeyQGDDBHANGIGIBF-UHFFFAOYSA-N
XLogP7.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
CID 54688978
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-3-methylbenzene-1-sulfonamide
CID 54682799
N-(3-(Cyclopropyl(4-hydroxy-2-oxo-6-(1-(phenylmethyl)propyl)-2H-pyran-3-yl)methyl)phenyl)-4-cyanobenzenesulfonamide
CID 54682808
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45d
CID 54685680
N-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 54685688
4-cyano-N-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 54685691
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45c
CID 54685789
Sulfonamide-Substituted Cyclooctylpyranone deriv. 44b
CID 54688009
Sulfonamide-Substituted Cyclooctylpyranone deriv. 44c
CID 54688010
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-2-methylbenzene-1-sulfonamide
CID 54688877

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]propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (CID 54688871) is 4-fluoro-N-[3-[1-[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-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)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]propyl]phenyl]benzenesulfonamide?
The InChIKey is QGDDBHANGIGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(34)29(30(35)38-31)27(4-2)23-11-8-12-25(20-23)33-39(36,37)26-15-13-24(32)14-16-26/h5-16,20,27,33-34H,3-4,17-19,21H2,1-2H3.
What are the key properties of 4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[1-[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 7.05, 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]propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54688871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).