N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C32H34F3NO5S — CID 91238097

IUPACN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)C(=O)O1
InChIInChI=1S/C32H34F3NO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(37)29(30(38)41-31)27(4-2)23-11-8-12-25(20-23)36-42(39,40)26-15-13-24(14-16-26)32(33,34)35/h5-16,20,27,29,36H,3-4,17-19,21H2,1-2H3
InChIKeyOBCDLXQEBCIBIB-UHFFFAOYSA-N
MW601.69 g/mol
LogP7.30
Rot. Bonds11

About N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91238097) has the molecular formula C32H34F3NO5S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91238097
Molecular FormulaC32H34F3NO5S
Molecular Weight601.69 g/mol
Exact Mass601.21
IUPAC NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)C(=O)O1
InChIInChI=1S/C32H34F3NO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(37)29(30(38)41-31)27(4-2)23-11-8-12-25(20-23)36-42(39,40)26-15-13-24(14-16-26)32(33,34)35/h5-16,20,27,29,36H,3-4,17-19,21H2,1-2H3
InChIKeyOBCDLXQEBCIBIB-UHFFFAOYSA-N
XLogP7.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 57.30
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-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71211717
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
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
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 59871912
3-[1-(3-Aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione
CID 91314340
4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]benzenesulfonamide
CID 53695738

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 91238097) is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)C(=O)O1.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OBCDLXQEBCIBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(37)29(30(38)41-31)27(4-2)23-11-8-12-25(20-23)36-42(39,40)26-15-13-24(14-16-26)32(33,34)35/h5-16,20,27,29,36H,3-4,17-19,21H2,1-2H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 601.69 g/mol, XLogP of 7.30, 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]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91238097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).