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

C33H36FN3O5S — CID 67697264

IUPAC5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIInChI=1S/C33H36FN3O5S/c1-4-15-33(16-14-23-8-11-26(34)12-9-23)20-29(38)28(31(39)42-33)19-32(2,3)18-24-6-5-7-27(17-24)37-43(40,41)30-13-10-25(21-35)22-36-30/h5-13,17,22,37-38H,4,14-16,18-20H2,1-3H3
InChIKeyBQCXOMDFCHKJHK-UHFFFAOYSA-N
MW605.73 g/mol
LogP6.78
Rot. Bonds12

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

5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (PubChem CID 67697264) has the molecular formula C33H36FN3O5S and a molecular weight of 605.73 g/mol. Its IUPAC name is 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
PubChem CID67697264
Molecular FormulaC33H36FN3O5S
Molecular Weight605.73 g/mol
Exact Mass605.24
IUPAC Name5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIInChI=1S/C33H36FN3O5S/c1-4-15-33(16-14-23-8-11-26(34)12-9-23)20-29(38)28(31(39)42-33)19-32(2,3)18-24-6-5-7-27(17-24)37-43(40,41)30-13-10-25(21-35)22-36-30/h5-13,17,22,37-38H,4,14-16,18-20H2,1-3H3
InChIKeyBQCXOMDFCHKJHK-UHFFFAOYSA-N
XLogP6.78
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (CID 67697264) is 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is CCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1.
What is the InChIKey of 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is BQCXOMDFCHKJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O5S/c1-4-15-33(16-14-23-8-11-26(34)12-9-23)20-29(38)28(31(39)42-33)19-32(2,3)18-24-6-5-7-27(17-24)37-43(40,41)30-13-10-25(21-35)22-36-30/h5-13,17,22,37-38H,4,14-16,18-20H2,1-3H3.
What are the key properties of 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 605.73 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 67697264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).