(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide

C30H35N3O9S — CID 166874347

About (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide (PubChem CID 166874347) has the molecular formula C30H35N3O9S and a molecular weight of 613.69 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide
• PubChem CID: 166874347
• Molecular Formula: C30H35N3O9S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.21
• IUPAC Name: (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide
• SMILES: C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(CCO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1
• InChI: InChI=1S/C30H35N3O9S/c1-18(27(16-31)43(38,39)32-17-26-29(36)30(37)28(35)25(42-26)8-11-34)23-6-7-24(41-23)21-3-2-20-15-22(5-4-19(20)14-21)33-9-12-40-13-10-33/h2-7,14-15,25-26,28-30,32,34-37H,8-13,17H2,1H3/b27-18+/t25?,26-,28+,29-,30-/m1/s1
• InChIKey: ZYWTZILQCNWFLR-TUWNVSNMSA-N
• XLogP: 1.34
• TPSA: 185.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

The IUPAC name of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide (CID 166874347) is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

The canonical SMILES for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(CCO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1.

What is the InChIKey of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

The InChIKey is ZYWTZILQCNWFLR-TUWNVSNMSA-N. The full InChI is InChI=1S/C30H35N3O9S/c1-18(27(16-31)43(38,39)32-17-26-29(36)30(37)28(35)25(42-26)8-11-34)23-6-7-24(41-23)21-3-2-20-15-22(5-4-19(20)14-21)33-9-12-40-13-10-33/h2-7,14-15,25-26,28-30,32,34-37H,8-13,17H2,1H3/b27-18+/t25?,26-,28+,29-,30-/m1/s1.

What are the key properties of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide has a molecular weight of 613.69 g/mol, XLogP of 1.34, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 166874347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).