1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide

C27H39N3O3S — CID 123589665

About 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide

1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide (PubChem CID 123589665) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide
• PubChem CID: 123589665
• Molecular Formula: C27H39N3O3S
• Molecular Weight: 485.69 g/mol
• Exact Mass: 485.27
• IUPAC Name: 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide
• SMILES: CCN(CC)c1ccc2cc(C(C)=C(C#N)S(=O)(=O)NC(C)(C)CCOC(C)(C)C)ccc2c1
• InChI: InChI=1S/C27H39N3O3S/c1-9-30(10-2)24-14-13-22-17-21(11-12-23(22)18-24)20(3)25(19-28)34(31,32)29-27(7,8)15-16-33-26(4,5)6/h11-14,17-18,29H,9-10,15-16H2,1-8H3
• InChIKey: QWDBZMAXGJARKL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide?

The IUPAC name of 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide (CID 123589665) is 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide?

The canonical SMILES for 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide is CCN(CC)c1ccc2cc(C(C)=C(C#N)S(=O)(=O)NC(C)(C)CCOC(C)(C)C)ccc2c1.

What is the InChIKey of 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide?

The InChIKey is QWDBZMAXGJARKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-9-30(10-2)24-14-13-22-17-21(11-12-23(22)18-24)20(3)25(19-28)34(31,32)29-27(7,8)15-16-33-26(4,5)6/h11-14,17-18,29H,9-10,15-16H2,1-8H3.

What are the key properties of 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide?

1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide has a molecular weight of 485.69 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 123589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).