1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide

C29H36N4O5S — CID 123807138

About 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide

1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide (PubChem CID 123807138) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
• PubChem CID: 123807138
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
• SMILES: CC(=C(C#N)S(=O)(=O)NC(C)(C)CCO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1
• InChI: InChI=1S/C29H36N4O5S/c1-21(28(20-30)39(35,36)32-29(2,3)10-15-34)26-8-9-27(38-26)24-5-4-23-19-25(7-6-22(23)18-24)31-11-12-33-13-16-37-17-14-33/h4-9,18-19,31-32,34H,10-17H2,1-3H3
• InChIKey: WNPDABFYRUFGER-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 127.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide?

The IUPAC name of 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide (CID 123807138) is 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide?

The canonical SMILES for 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide is CC(=C(C#N)S(=O)(=O)NC(C)(C)CCO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1.

What is the InChIKey of 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide?

The InChIKey is WNPDABFYRUFGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-21(28(20-30)39(35,36)32-29(2,3)10-15-34)26-8-9-27(38-26)24-5-4-23-19-25(7-6-22(23)18-24)31-11-12-33-13-16-37-17-14-33/h4-9,18-19,31-32,34H,10-17H2,1-3H3.

What are the key properties of 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide?

1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide has a molecular weight of 552.70 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 123807138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).