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

C27H32FNO5S — CID 54714096

IUPACN-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)C(=O)O1
InChIInChI=1S/C27H32FNO5S/c1-3-14-27(15-4-2)17-23(30)25(26(31)34-27)24(18-8-9-18)19-6-5-7-21(16-19)29-35(32,33)22-12-10-20(28)11-13-22/h5-7,10-13,16,18,24,29-30H,3-4,8-9,14-15,17H2,1-2H3
InChIKeyIHIDSRQYGORDRC-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.22
Rot. Bonds10

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

N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54714096) has the molecular formula C27H32FNO5S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54714096
Molecular FormulaC27H32FNO5S
Molecular Weight501.62 g/mol
Exact Mass501.20
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)C(=O)O1
InChIInChI=1S/C27H32FNO5S/c1-3-14-27(15-4-2)17-23(30)25(26(31)34-27)24(18-8-9-18)19-6-5-7-21(16-19)29-35(32,33)22-12-10-20(28)11-13-22/h5-7,10-13,16,18,24,29-30H,3-4,8-9,14-15,17H2,1-2H3
InChIKeyIHIDSRQYGORDRC-UHFFFAOYSA-N
XLogP6.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (CID 54714096) is N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is CCCC1(CCC)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-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is IHIDSRQYGORDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO5S/c1-3-14-27(15-4-2)17-23(30)25(26(31)34-27)24(18-8-9-18)19-6-5-7-21(16-19)29-35(32,33)22-12-10-20(28)11-13-22/h5-7,10-13,16,18,24,29-30H,3-4,8-9,14-15,17H2,1-2H3.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 501.62 g/mol, XLogP of 6.22, 10 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-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54714096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).