N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide

C20H28BrNO2S — CID 86706708

IUPACN-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCOC1CCC2(CCc3ccc(Br)cc3C2=NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H28BrNO2S/c1-19(2,3)25(23)22-18-17-13-15(21)6-5-14(17)7-10-20(18)11-8-16(24-4)9-12-20/h5-6,13,16H,7-12H2,1-4H3
InChIKeyDXCICJPCHUODEE-UHFFFAOYSA-N
MW426.42 g/mol
LogP5.22
Rot. Bonds2

About N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide

N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 86706708) has the molecular formula C20H28BrNO2S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID86706708
Molecular FormulaC20H28BrNO2S
Molecular Weight426.42 g/mol
Exact Mass425.10
IUPAC NameN-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCOC1CCC2(CCc3ccc(Br)cc3C2=NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H28BrNO2S/c1-19(2,3)25(23)22-18-17-13-15(21)6-5-14(17)7-10-20(18)11-8-16(24-4)9-12-20/h5-6,13,16H,7-12H2,1-4H3
InChIKeyDXCICJPCHUODEE-UHFFFAOYSA-N
XLogP5.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide (CID 86706708) is N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide is COC1CCC2(CCc3ccc(Br)cc3C2=NS(=O)C(C)(C)C)CC1.
What is the InChIKey of N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is DXCICJPCHUODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO2S/c1-19(2,3)25(23)22-18-17-13-15(21)6-5-14(17)7-10-20(18)11-8-16(24-4)9-12-20/h5-6,13,16H,7-12H2,1-4H3.
What are the key properties of N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 426.42 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-4'-methoxyspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86706708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).