(NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide

C21H32BrNOS — CID 144584305

About (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 144584305) has the molecular formula C21H32BrNOS and a molecular weight of 426.46 g/mol. Its IUPAC name is (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 144584305
• Molecular Formula: C21H32BrNOS
• Molecular Weight: 426.46 g/mol
• Exact Mass: 425.14
• IUPAC Name: (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide
• SMILES: CC[C@@H](C)C[C@@H](C)C[C@H]1Cc2ccc(Br)cc2/C1=N/S(=O)C(C)(C)C
• InChI: InChI=1S/C21H32BrNOS/c1-7-14(2)10-15(3)11-17-12-16-8-9-18(22)13-19(16)20(17)23-25(24)21(4,5)6/h8-9,13-15,17H,7,10-12H2,1-6H3/b23-20+/t14-,15-,17+,25?/m1/s1
• InChIKey: NDGHJIKIYAZZEG-GBFSHXCKSA-N
• XLogP: 6.34
• TPSA: 29.43 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide (CID 144584305) is (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide is CC[C@@H](C)C[C@@H](C)C[C@H]1Cc2ccc(Br)cc2/C1=N/S(=O)C(C)(C)C.

What is the InChIKey of (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is NDGHJIKIYAZZEG-GBFSHXCKSA-N. The full InChI is InChI=1S/C21H32BrNOS/c1-7-14(2)10-15(3)11-17-12-16-8-9-18(22)13-19(16)20(17)23-25(24)21(4,5)6/h8-9,13-15,17H,7,10-12H2,1-6H3/b23-20+/t14-,15-,17+,25?/m1/s1.

What are the key properties of (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide?

(NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 426.46 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(2S)-6-bromo-2-[(2R,4R)-2,4-dimethylhexyl]-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 144584305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).