(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide

C25H28N4O5S — CID 118401170

About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide

(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (PubChem CID 118401170) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
• PubChem CID: 118401170
• Molecular Formula: C25H28N4O5S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.18
• IUPAC Name: (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
• SMILES: CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CO)o4)ccc3c2)CC1
• InChI: InChI=1S/C25H28N4O5S/c1-28-8-10-29(11-9-28)21-5-4-18-12-20(3-2-19(18)13-21)25-7-6-23(34-25)14-24(15-26)35(32,33)27-16-22(31)17-30/h2-7,12-14,22,27,30-31H,8-11,16-17H2,1H3/b24-14+
• InChIKey: IQBWYFKGZYXTKG-ZVHZXABRSA-N
• XLogP: 1.99
• TPSA: 130.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (CID 118401170) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.

What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CO)o4)ccc3c2)CC1.

What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The InChIKey is IQBWYFKGZYXTKG-ZVHZXABRSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-28-8-10-29(11-9-28)21-5-4-18-12-20(3-2-19(18)13-21)25-7-6-23(34-25)14-24(15-26)35(32,33)27-16-22(31)17-30/h2-7,12-14,22,27,30-31H,8-11,16-17H2,1H3/b24-14+.

What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide has a molecular weight of 496.59 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is sourced from PubChem (CID 118401170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).