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

C39H38N4O7S2 — CID 54721256

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

4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 54721256) has the molecular formula C39H38N4O7S2 and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 54721256
• Molecular Formula: C39H38N4O7S2
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.22
• IUPAC Name: 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide
• SMILES: CCCC1(CCc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1
• InChI: InChI=1S/C39H38N4O7S2/c1-3-20-39(21-19-27-7-5-9-31(22-27)42-51(46,47)33-15-11-28(25-40)12-16-33)24-36(44)37(38(45)50-39)35(4-2)30-8-6-10-32(23-30)43-52(48,49)34-17-13-29(26-41)14-18-34/h5-18,22-23,35,42-44H,3-4,19-21,24H2,1-2H3
• InChIKey: KMUDZEIBXQAWES-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 186.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide (CID 54721256) is 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide is CCCC1(CCc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1.

What is the InChIKey of 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide?

The InChIKey is KMUDZEIBXQAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O7S2/c1-3-20-39(21-19-27-7-5-9-31(22-27)42-51(46,47)33-15-11-28(25-40)12-16-33)24-36(44)37(38(45)50-39)35(4-2)30-8-6-10-32(23-30)43-52(48,49)34-17-13-29(26-41)14-18-34/h5-18,22-23,35,42-44H,3-4,19-21,24H2,1-2H3.

What are the key properties of 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide?

4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 738.89 g/mol, XLogP of 7.46, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).