(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide

C29H34N4O7S — CID 122683003

About (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide

(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide (PubChem CID 122683003) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
• PubChem CID: 122683003
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
• SMILES: CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H34N4O7S/c1-3-25-27(34)28(35)26(29(36)40-25)31-41(37,38)23(17-30)16-21-8-9-24(32(21)2)20-5-4-19-15-22(7-6-18(19)14-20)33-10-12-39-13-11-33/h4-9,14-16,25-29,31,34-36H,3,10-13H2,1-2H3/b23-16+/t25-,26-,27-,28-,29?/m1/s1
• InChIKey: PORDYOQHDHHGAA-UDFUCGLASA-N
• XLogP: 1.68
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
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-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide (CID 122683003) is (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-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-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide is CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[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-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

The InChIKey is PORDYOQHDHHGAA-UDFUCGLASA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-3-25-27(34)28(35)26(29(36)40-25)31-41(37,38)23(17-30)16-21-8-9-24(32(21)2)20-5-4-19-15-22(7-6-18(19)14-20)33-10-12-39-13-11-33/h4-9,14-16,25-29,31,34-36H,3,10-13H2,1-2H3/b23-16+/t25-,26-,27-,28-,29?/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-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide is sourced from PubChem (CID 122683003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).