N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide

C21H28BrNO2S — CID 153104095

About N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide

N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 153104095) has the molecular formula C21H28BrNO2S and a molecular weight of 438.43 g/mol. Its IUPAC name is N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
• PubChem CID: 153104095
• Molecular Formula: C21H28BrNO2S
• Molecular Weight: 438.43 g/mol
• Exact Mass: 437.10
• IUPAC Name: N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
• SMILES: COC1CCC2(CC1)Cc1ccc(Br)cc1C1C(=NS(=O)C(C)(C)C)C12
• InChI: InChI=1S/C21H28BrNO2S/c1-20(2,3)26(24)23-19-17-16-11-14(22)6-5-13(16)12-21(18(17)19)9-7-15(25-4)8-10-21/h5-6,11,15,17-18H,7-10,12H2,1-4H3
• InChIKey: VRQJYDWQYCZBMI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 38.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?

The IUPAC name of N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide (CID 153104095) is N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide is COC1CCC2(CC1)Cc1ccc(Br)cc1C1C(=NS(=O)C(C)(C)C)C12.

What is the InChIKey of N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?

The InChIKey is VRQJYDWQYCZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2S/c1-20(2,3)26(24)23-19-17-16-11-14(22)6-5-13(16)12-21(18(17)19)9-7-15(25-4)8-10-21/h5-6,11,15,17-18H,7-10,12H2,1-4H3.

What are the key properties of N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?

N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 438.43 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-4'-methoxyspiro[3,7b-dihydro-1aH-cyclopropa[a]naphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153104095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).