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

C34H38N2O5S — CID 54213741

IUPAC4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,30-31,36H,5,18-20,22H2,1-4H3
InChIKeyPXROUKPMNXLKMG-UHFFFAOYSA-N
MW586.75 g/mol
LogP6.79
Rot. Bonds10

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

4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 54213741) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
PubChem CID54213741
Molecular FormulaC34H38N2O5S
Molecular Weight586.75 g/mol
Exact Mass586.25
IUPAC Name4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,30-31,36H,5,18-20,22H2,1-4H3
InChIKeyPXROUKPMNXLKMG-UHFFFAOYSA-N
XLogP6.79
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 54213741) is 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The InChIKey is PXROUKPMNXLKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,30-31,36H,5,18-20,22H2,1-4H3.
What are the key properties of 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 586.75 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54213741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).