N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide

C26H32FNO5S — CID 54076020

IUPACN-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,24,28H,4-6,14-15,17H2,1-3H3
InChIKeyMJSMRVVLFQUPQJ-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.59
Rot. Bonds10

About N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54076020) has the molecular formula C26H32FNO5S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54076020
Molecular FormulaC26H32FNO5S
Molecular Weight489.61 g/mol
Exact Mass489.20
IUPAC NameN-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
InChIInChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,24,28H,4-6,14-15,17H2,1-3H3
InChIKeyMJSMRVVLFQUPQJ-UHFFFAOYSA-N
XLogP5.59
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45d
CID 54685680
4-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]-2,2-dimethylpropyl}phenyl)benzene-1-sulfonamide
CID 54213741
N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)propane-1-sulfonamide
CID 53806740
4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 54711628
N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluoro-benzenesulfonamide
CID 54714096
Ethyl 6-(2-fluorophenyl)-4-(3-methanesulfonamidophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4210622
Ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3980486
N-[3-[[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 53772999
N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 54252868
4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
CID 54297350
3-[1-(3-Aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione
CID 54427293

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide (CID 54076020) is N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide is CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1.
What is the InChIKey of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is MJSMRVVLFQUPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,24,28H,4-6,14-15,17H2,1-3H3.
What are the key properties of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54076020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).