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

C33H38FNO5S — CID 54434755

IUPACN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C33H38FNO5S/c1-5-19-33(20-18-23-10-7-6-8-11-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-12-9-13-26(21-24)35-41(38,39)27-16-14-25(34)15-17-27/h6-17,21,29-30,35H,5,18-20,22H2,1-4H3
InChIKeyWJYMESCGDFWBNJ-UHFFFAOYSA-N
MW579.73 g/mol
LogP7.06
Rot. Bonds10

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

N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54434755) has the molecular formula C33H38FNO5S and a molecular weight of 579.73 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54434755
Molecular FormulaC33H38FNO5S
Molecular Weight579.73 g/mol
Exact Mass579.25
IUPAC NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C33H38FNO5S/c1-5-19-33(20-18-23-10-7-6-8-11-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-12-9-13-26(21-24)35-41(38,39)27-16-14-25(34)15-17-27/h6-17,21,29-30,35H,5,18-20,22H2,1-4H3
InChIKeyWJYMESCGDFWBNJ-UHFFFAOYSA-N
XLogP7.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 57.06
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-[[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
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
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
3-[1-(3-Aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione
CID 91314340

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide (CID 54434755) is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is WJYMESCGDFWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5S/c1-5-19-33(20-18-23-10-7-6-8-11-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-12-9-13-26(21-24)35-41(38,39)27-16-14-25(34)15-17-27/h6-17,21,29-30,35H,5,18-20,22H2,1-4H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 579.73 g/mol, XLogP of 7.06, 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-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54434755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).