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

C18H22BrF2NOS — CID 67979525

IUPACN-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(F)(F)CC2
InChIInChI=1S/C18H22BrF2NOS/c1-16(2,3)24(23)22-15-14-10-13(19)5-4-12(14)11-17(15)6-8-18(20,21)9-7-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyLWJIYGBYEMNZSK-UHFFFAOYSA-N
MW418.35 g/mol
LogP5.45
Rot. Bonds1

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

N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 67979525) has the molecular formula C18H22BrF2NOS and a molecular weight of 418.35 g/mol. Its IUPAC name is N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID67979525
Molecular FormulaC18H22BrF2NOS
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC NameN-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(F)(F)CC2
InChIInChI=1S/C18H22BrF2NOS/c1-16(2,3)24(23)22-15-14-10-13(19)5-4-12(14)11-17(15)6-8-18(20,21)9-7-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyLWJIYGBYEMNZSK-UHFFFAOYSA-N
XLogP5.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(6-bromo-4',4'-difluorospiro[3H-indene-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-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide (CID 67979525) is N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(F)(F)CC2.
What is the InChIKey of N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is LWJIYGBYEMNZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF2NOS/c1-16(2,3)24(23)22-15-14-10-13(19)5-4-12(14)11-17(15)6-8-18(20,21)9-7-17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide?
N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 418.35 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-4',4'-difluorospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67979525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).