4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

C34H37FN2O5S — CID 54711528

IUPAC4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C34H37FN2O5S/c1-5-18-34(19-17-23-9-13-26(35)14-10-23)21-29(38)30(32(39)42-34)31(33(2,3)4)25-7-6-8-27(20-25)37-43(40,41)28-15-11-24(22-36)12-16-28/h6-16,20,31,37-38H,5,17-19,21H2,1-4H3
InChIKeyGBUAPDRALQGUKR-UHFFFAOYSA-N
MW604.74 g/mol
LogP7.56
Rot. Bonds10

About 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 54711528) has the molecular formula C34H37FN2O5S and a molecular weight of 604.74 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
PubChem CID54711528
Molecular FormulaC34H37FN2O5S
Molecular Weight604.74 g/mol
Exact Mass604.24
IUPAC Name4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C34H37FN2O5S/c1-5-18-34(19-17-23-9-13-26(35)14-10-23)21-29(38)30(32(39)42-34)31(33(2,3)4)25-7-6-8-27(20-25)37-43(40,41)28-15-11-24(22-36)12-16-28/h6-16,20,31,37-38H,5,17-19,21H2,1-4H3
InChIKeyGBUAPDRALQGUKR-UHFFFAOYSA-N
XLogP7.56
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 54711528) is 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccc(F)cc2)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-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The InChIKey is GBUAPDRALQGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O5S/c1-5-18-34(19-17-23-9-13-26(35)14-10-23)21-29(38)30(32(39)42-34)31(33(2,3)4)25-7-6-8-27(20-25)37-43(40,41)28-15-11-24(22-36)12-16-28/h6-16,20,31,37-38H,5,17-19,21H2,1-4H3.
What are the key properties of 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 604.74 g/mol, XLogP of 7.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54711528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).