N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide

C24H35NO3S — CID 67979377

IUPACN-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1C2=NS(=O)C(C)(C)C
InChIInChI=1S/C24H35NO3S/c1-23(2,3)29(26)25-22-21-14-20(28-16-17-6-5-7-17)9-8-18(21)15-24(22)12-10-19(27-4)11-13-24/h8-9,14,17,19H,5-7,10-13,15-16H2,1-4H3
InChIKeyOLGCLLWXLORPKX-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.25
Rot. Bonds5

About N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide

N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67979377) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID67979377
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC NameN-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1C2=NS(=O)C(C)(C)C
InChIInChI=1S/C24H35NO3S/c1-23(2,3)29(26)25-22-21-14-20(28-16-17-6-5-7-17)9-8-18(21)15-24(22)12-10-19(27-4)11-13-24/h8-9,14,17,19H,5-7,10-13,15-16H2,1-4H3
InChIKeyOLGCLLWXLORPKX-UHFFFAOYSA-N
XLogP5.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (CID 67979377) is N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is COC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1C2=NS(=O)C(C)(C)C.
What is the InChIKey of N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is OLGCLLWXLORPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-23(2,3)29(26)25-22-21-14-20(28-16-17-6-5-7-17)9-8-18(21)15-24(22)12-10-19(27-4)11-13-24/h8-9,14,17,19H,5-7,10-13,15-16H2,1-4H3.
What are the key properties of N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 417.62 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67979377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).