N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide

C21H28BrF2NOS — CID 146324396

IUPACN-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1Cc2cc(Br)ccc2CC2(CCC(C(F)F)CC2)C1
InChIInChI=1S/C21H28BrF2NOS/c1-20(2,3)27(26)25-18-11-16-10-17(22)5-4-15(16)12-21(13-18)8-6-14(7-9-21)19(23)24/h4-5,10,14,19H,6-9,11-13H2,1-3H3
InChIKeyFLKYYKYYQBVHAA-UHFFFAOYSA-N
MW460.43 g/mol
LogP6.28
Rot. Bonds2

About N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide

N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 146324396) has the molecular formula C21H28BrF2NOS and a molecular weight of 460.43 g/mol. Its IUPAC name is N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID146324396
Molecular FormulaC21H28BrF2NOS
Molecular Weight460.43 g/mol
Exact Mass459.10
IUPAC NameN-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1Cc2cc(Br)ccc2CC2(CCC(C(F)F)CC2)C1
InChIInChI=1S/C21H28BrF2NOS/c1-20(2,3)27(26)25-18-11-16-10-17(22)5-4-15(16)12-21(13-18)8-6-14(7-9-21)19(23)24/h4-5,10,14,19H,6-9,11-13H2,1-3H3
InChIKeyFLKYYKYYQBVHAA-UHFFFAOYSA-N
XLogP6.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide (CID 146324396) is N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C1Cc2cc(Br)ccc2CC2(CCC(C(F)F)CC2)C1.
What is the InChIKey of N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FLKYYKYYQBVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF2NOS/c1-20(2,3)27(26)25-18-11-16-10-17(22)5-4-15(16)12-21(13-18)8-6-14(7-9-21)19(23)24/h4-5,10,14,19H,6-9,11-13H2,1-3H3.
What are the key properties of N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide?
N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 460.43 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4'-(difluoromethyl)spiro[7,9-dihydro-5H-benzo[7]annulene-6,1'-cyclohexane]-8-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146324396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).