(E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide

C27H32N4O4S — CID 144927872

About (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide

(E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide (PubChem CID 144927872) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
• PubChem CID: 144927872
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
• SMILES: Cn1c(/C=C(\C#N)S(=O)(=O)NC(C)(C)CCO)ccc1-c1ccc2cc(N3CCOCC3)ccc2c1
• InChI: InChI=1S/C27H32N4O4S/c1-27(2,10-13-32)29-36(33,34)25(19-28)18-23-8-9-26(30(23)3)22-5-4-21-17-24(7-6-20(21)16-22)31-11-14-35-15-12-31/h4-9,16-18,29,32H,10-15H2,1-3H3/b25-18+
• InChIKey: SOMILVJQDSLWRQ-XIEYBQDHSA-N
• XLogP: 3.63
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide (CID 144927872) is (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-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-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide is Cn1c(/C=C(\C#N)S(=O)(=O)NC(C)(C)CCO)ccc1-c1ccc2cc(N3CCOCC3)ccc2c1.

What is the InChIKey of (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

The InChIKey is SOMILVJQDSLWRQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-27(2,10-13-32)29-36(33,34)25(19-28)18-23-8-9-26(30(23)3)22-5-4-21-17-24(7-6-20(21)16-22)31-11-14-35-15-12-31/h4-9,16-18,29,32H,10-15H2,1-3H3/b25-18+.

What are the key properties of (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide?

(E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide has a molecular weight of 508.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide is sourced from PubChem (CID 144927872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).