(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

C27H31N3O8S — CID 122684017

About (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (PubChem CID 122684017) has the molecular formula C27H31N3O8S and a molecular weight of 557.63 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
• PubChem CID: 122684017
• Molecular Formula: C27H31N3O8S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.18
• IUPAC Name: (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
• SMILES: CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)N[C@H]4C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)o3)ccc2c1
• InChI: InChI=1S/C27H31N3O8S/c1-3-30(4-2)19-8-7-16-11-18(6-5-17(16)12-19)22-10-9-20(37-22)13-21(14-28)39(35,36)29-24-26(33)25(32)23(15-31)38-27(24)34/h5-13,23-27,29,31-34H,3-4,15H2,1-2H3/b21-13+/t23-,24-,25-,26-,27?/m1/s1
• InChIKey: FEJAGYRBVKJPOX-XYIXNBLJSA-N
• XLogP: 1.53
• TPSA: 176.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (CID 122684017) is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

What is the SMILES notation for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)N[C@H]4C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)o3)ccc2c1.

What is the InChIKey of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

The InChIKey is FEJAGYRBVKJPOX-XYIXNBLJSA-N. The full InChI is InChI=1S/C27H31N3O8S/c1-3-30(4-2)19-8-7-16-11-18(6-5-17(16)12-19)22-10-9-20(37-22)13-21(14-28)39(35,36)29-24-26(33)25(32)23(15-31)38-27(24)34/h5-13,23-27,29,31-34H,3-4,15H2,1-2H3/b21-13+/t23-,24-,25-,26-,27?/m1/s1.

What are the key properties of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide has a molecular weight of 557.63 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is sourced from PubChem (CID 122684017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).