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

C26H30N4O4S — CID 122682822

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

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (PubChem CID 122682822) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
• PubChem CID: 122682822
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
• SMILES: CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
• InChI: InChI=1S/C26H30N4O4S/c1-3-23(31)18-28-35(32,33)25(17-27)16-24-8-9-26(34-24)21-5-4-20-15-22(7-6-19(20)14-21)30-12-10-29(2)11-13-30/h4-9,14-16,23,28,31H,3,10-13,18H2,1-2H3/b25-16+
• InChIKey: ZYTSLFNMZMUHQO-PCLIKHOPSA-N
• XLogP: 3.41
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (CID 122682822) is (E)-1-cyano-N-(2-hydroxybutyl)-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-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1.

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

The InChIKey is ZYTSLFNMZMUHQO-PCLIKHOPSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-3-23(31)18-28-35(32,33)25(17-27)16-24-8-9-26(34-24)21-5-4-20-15-22(7-6-19(20)14-21)30-12-10-29(2)11-13-30/h4-9,14-16,23,28,31H,3,10-13,18H2,1-2H3/b25-16+.

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

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is sourced from PubChem (CID 122682822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).