1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

C21H30N4O8S — CID 123296126

About 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (PubChem CID 123296126) has the molecular formula C21H30N4O8S and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
• PubChem CID: 123296126
• Molecular Formula: C21H30N4O8S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.18
• IUPAC Name: 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
• SMILES: N#CC(=Cc1ccc(NCCN2CCOCC2)cc1)S(=O)(=O)NC1C(O)OC(CO)C(O)C1O
• InChI: InChI=1S/C21H30N4O8S/c22-12-16(34(30,31)24-18-20(28)19(27)17(13-26)33-21(18)29)11-14-1-3-15(4-2-14)23-5-6-25-7-9-32-10-8-25/h1-4,11,17-21,23-24,26-29H,5-10,13H2
• InChIKey: IWYDXCYLOHKGHW-UHFFFAOYSA-N
• XLogP: -1.99
• TPSA: 184.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	6
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 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

The IUPAC name of 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (CID 123296126) is 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

What is the SMILES notation for 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

The canonical SMILES for 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is N#CC(=Cc1ccc(NCCN2CCOCC2)cc1)S(=O)(=O)NC1C(O)OC(CO)C(O)C1O.

What is the InChIKey of 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

The InChIKey is IWYDXCYLOHKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O8S/c22-12-16(34(30,31)24-18-20(28)19(27)17(13-26)33-21(18)29)11-14-1-3-15(4-2-14)23-5-6-25-7-9-32-10-8-25/h1-4,11,17-21,23-24,26-29H,5-10,13H2.

What are the key properties of 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?

1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide has a molecular weight of 498.56 g/mol, XLogP of -1.99, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is sourced from PubChem (CID 123296126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).