(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide

C30H36N4O8S — CID 122683018

About (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide

(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (PubChem CID 122683018) has the molecular formula C30H36N4O8S and a molecular weight of 612.71 g/mol. Its IUPAC name is (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
• PubChem CID: 122683018
• Molecular Formula: C30H36N4O8S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.23
• IUPAC Name: (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
• SMILES: CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)o2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H36N4O8S/c1-2-25-28(35)29(36)27(30(37)42-25)33-43(38,39)24(18-31)17-23-7-8-26(41-23)21-4-3-20-16-22(6-5-19(20)15-21)32-9-10-34-11-13-40-14-12-34/h3-8,15-17,25,27-30,32-33,35-37H,2,9-14H2,1H3/b24-17+/t25-,27-,28-,29-,30?/m1/s1
• InChIKey: PGJHFHSRGDGBDY-BTPVFKLWSA-N
• XLogP: 1.85
• TPSA: 177.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	1.85
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-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (CID 122683018) is (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.

What is the SMILES notation for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)o2)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

The InChIKey is PGJHFHSRGDGBDY-BTPVFKLWSA-N. The full InChI is InChI=1S/C30H36N4O8S/c1-2-25-28(35)29(36)27(30(37)42-25)33-43(38,39)24(18-31)17-23-7-8-26(41-23)21-4-3-20-16-22(6-5-19(20)15-21)32-9-10-34-11-13-40-14-12-34/h3-8,15-17,25,27-30,32-33,35-37H,2,9-14H2,1H3/b24-17+/t25-,27-,28-,29-,30?/m1/s1.

What are the key properties of (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?

(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide has a molecular weight of 612.71 g/mol, XLogP of 1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is sourced from PubChem (CID 122683018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).