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

C27H32N4O4S — CID 122682848

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

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide (PubChem CID 122682848) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 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]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
• PubChem CID: 122682848
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
• SMILES: CCC(O)CNS(=O)(=O)/C(C#N)=C(\C)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
• InChI: InChI=1S/C27H32N4O4S/c1-4-24(32)18-29-36(33,34)27(17-28)19(2)25-9-10-26(35-25)22-6-5-21-16-23(8-7-20(21)15-22)31-13-11-30(3)12-14-31/h5-10,15-16,24,29,32H,4,11-14,18H2,1-3H3/b27-19+
• InChIKey: MDIPSIASYAKKPQ-ZXVVBBHZSA-N
• XLogP: 3.80
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.80
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]prop-1-ene-1-sulfonamide?

The IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide (CID 122682848) is (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide.

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]prop-1-ene-1-sulfonamide?

The canonical SMILES for (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide is CCC(O)CNS(=O)(=O)/C(C#N)=C(\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]prop-1-ene-1-sulfonamide?

The InChIKey is MDIPSIASYAKKPQ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-4-24(32)18-29-36(33,34)27(17-28)19(2)25-9-10-26(35-25)22-6-5-21-16-23(8-7-20(21)15-22)31-13-11-30(3)12-14-31/h5-10,15-16,24,29,32H,4,11-14,18H2,1-3H3/b27-19+.

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]prop-1-ene-1-sulfonamide?

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide has a molecular weight of 508.64 g/mol, XLogP of 3.80, 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]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122682848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).