N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide

C32H34FNO5S — CID 54252868

IUPACN-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
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/h3-14,20,29,34H,2,15-19,21-22H2,1H3
InChIKeyQXZNINWVRAZRKX-UHFFFAOYSA-N
MW563.69 g/mol
LogP6.25
Rot. Bonds11

About N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54252868) has the molecular formula C32H34FNO5S and a molecular weight of 563.69 g/mol. Its IUPAC name is N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54252868
Molecular FormulaC32H34FNO5S
Molecular Weight563.69 g/mol
Exact Mass563.21
IUPAC NameN-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
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/h3-14,20,29,34H,2,15-19,21-22H2,1H3
InChIKeyQXZNINWVRAZRKX-UHFFFAOYSA-N
XLogP6.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl)methyl]phenyl]-4-fluoro-benzenesulfonamide
CID 54714098
N-[3-[[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 53772999
N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54076020
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
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide
CID 54434755
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54550011
4-fluoro-N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
CID 54688023
4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
CID 54711520
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91238097

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide (CID 54252868) is N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C2(Cc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C(=O)O1.
What is the InChIKey of N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is QXZNINWVRAZRKX-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/h3-14,20,29,34H,2,15-19,21-22H2,1H3.
What are the key properties of N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 563.69 g/mol, XLogP of 6.25, 11 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-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54252868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).