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

C32H34FNO5S — CID 54714098

IUPACN-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)C(=O)O1
InChIInChI=1S/C32H34FNO5S/c1-2-18-32(19-17-22-7-4-3-5-8-22)21-28(35)30(31(36)39-32)29(23-11-12-23)24-9-6-10-26(20-24)34-40(37,38)27-15-13-25(33)14-16-27/h3-10,13-16,20,23,29,34-35H,2,11-12,17-19,21H2,1H3
InChIKeyYWOVCEAXSWXENW-UHFFFAOYSA-N
MW563.69 g/mol
LogP7.05
Rot. Bonds11

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

N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54714098) has the molecular formula C32H34FNO5S and a molecular weight of 563.69 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54714098
Molecular FormulaC32H34FNO5S
Molecular Weight563.69 g/mol
Exact Mass563.21
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)C(=O)O1
InChIInChI=1S/C32H34FNO5S/c1-2-18-32(19-17-22-7-4-3-5-8-22)21-28(35)30(31(36)39-32)29(23-11-12-23)24-9-6-10-26(20-24)34-40(37,38)27-15-13-25(33)14-16-27/h3-10,13-16,20,23,29,34-35H,2,11-12,17-19,21H2,1H3
InChIKeyYWOVCEAXSWXENW-UHFFFAOYSA-N
XLogP7.05
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 ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

Pnu 103017
CID 54692909
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
Pnu 103265
CID 54688879
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34i
CID 54688943
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. 33e
CID 54685678
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide (CID 54714098) is N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)C(=O)O1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is YWOVCEAXSWXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO5S/c1-2-18-32(19-17-22-7-4-3-5-8-22)21-28(35)30(31(36)39-32)29(23-11-12-23)24-9-6-10-26(20-24)34-40(37,38)27-15-13-25(33)14-16-27/h3-10,13-16,20,23,29,34-35H,2,11-12,17-19,21H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 563.69 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 N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54714098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).