N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide

C23H28BrNOS — CID 67406024

IUPACN-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1C=CC2=C(CCC3(CC2)Cc2ccc(Br)cc2C3)C1
InChIInChI=1S/C23H28BrNOS/c1-22(2,3)27(26)25-21-7-5-16-8-10-23(11-9-17(16)13-21)14-18-4-6-20(24)12-19(18)15-23/h4-7,12H,8-11,13-15H2,1-3H3
InChIKeyDTNJTZDUDPAZLX-UHFFFAOYSA-N
MW446.45 g/mol
LogP6.27
Rot. Bonds1

About N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide

N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 67406024) has the molecular formula C23H28BrNOS and a molecular weight of 446.45 g/mol. Its IUPAC name is N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID67406024
Molecular FormulaC23H28BrNOS
Molecular Weight446.45 g/mol
Exact Mass445.11
IUPAC NameN-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1C=CC2=C(CCC3(CC2)Cc2ccc(Br)cc2C3)C1
InChIInChI=1S/C23H28BrNOS/c1-22(2,3)27(26)25-21-7-5-16-8-10-23(11-9-17(16)13-21)14-18-4-6-20(24)12-19(18)15-23/h4-7,12H,8-11,13-15H2,1-3H3
InChIKeyDTNJTZDUDPAZLX-UHFFFAOYSA-N
XLogP6.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide (CID 67406024) is N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C1C=CC2=C(CCC3(CC2)Cc2ccc(Br)cc2C3)C1.
What is the InChIKey of N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is DTNJTZDUDPAZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNOS/c1-22(2,3)27(26)25-21-7-5-16-8-10-23(11-9-17(16)13-21)14-18-4-6-20(24)12-19(18)15-23/h4-7,12H,8-11,13-15H2,1-3H3.
What are the key properties of N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide?
N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 446.45 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromospiro[1,3-dihydroindene-2,7'-5,6,8,9-tetrahydro-1H-benzo[7]annulene]-2'-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67406024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).