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

C24H29N3O7S — CID 122682642

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

(E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide (PubChem CID 122682642) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
• PubChem CID: 122682642
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
• SMILES: C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc3cc(N4CCOCC4)ccc3c2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H29N3O7S/c1-15-22(28)23(29)21(34-24(15)30)14-26-35(31,32)20(13-25)11-16-2-3-18-12-19(5-4-17(18)10-16)27-6-8-33-9-7-27/h2-5,10-12,15,21-24,26,28-30H,6-9,14H2,1H3/b20-11+/t15-,21-,22-,23-,24?/m1/s1
• InChIKey: UIMFAOYYXVTORD-BFYZZCNWSA-N
• XLogP: 0.54
• TPSA: 152.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide (CID 122682642) is (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide.

What is the SMILES notation for (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide is C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc3cc(N4CCOCC4)ccc3c2)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

The InChIKey is UIMFAOYYXVTORD-BFYZZCNWSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-15-22(28)23(29)21(34-24(15)30)14-26-35(31,32)20(13-25)11-16-2-3-18-12-19(5-4-17(18)10-16)27-6-8-33-9-7-27/h2-5,10-12,15,21-24,26,28-30H,6-9,14H2,1H3/b20-11+/t15-,21-,22-,23-,24?/m1/s1.

What are the key properties of (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

(E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 503.58 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 122682642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).