(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide

C18H24BrNO3S — CID 87380325

IUPAC(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)/N=C1\CC2(CCCCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C18H24BrNO3S/c1-17(2,3)24(21,22)20-15-12-18(9-5-4-6-10-18)23-16-8-7-13(19)11-14(15)16/h7-8,11H,4-6,9-10,12H2,1-3H3/b20-15+
InChIKeyGJVUEPCIHGVCGI-HMMYKYKNSA-N
MW414.37 g/mol
LogP4.85
Rot. Bonds1

About (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide

(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide (PubChem CID 87380325) has the molecular formula C18H24BrNO3S and a molecular weight of 414.37 g/mol. Its IUPAC name is (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide
PubChem CID87380325
Molecular FormulaC18H24BrNO3S
Molecular Weight414.37 g/mol
Exact Mass413.07
IUPAC Name(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)/N=C1\CC2(CCCCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C18H24BrNO3S/c1-17(2,3)24(21,22)20-15-12-18(9-5-4-6-10-18)23-16-8-7-13(19)11-14(15)16/h7-8,11H,4-6,9-10,12H2,1-3H3/b20-15+
InChIKeyGJVUEPCIHGVCGI-HMMYKYKNSA-N
XLogP4.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
6-hydroxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 3243908
6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
CID 114674282
N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate
CID 162197937
(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine
CID 123218744
6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
CID 172559859
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
7-bromospiro[3,4-dihydrochromene-2,1'-cyclohexane]
CID 164899375
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
CID 114674411
6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760439
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide?
The IUPAC name of (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide (CID 87380325) is (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide.
What is the SMILES notation for (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide?
The canonical SMILES for (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)/N=C1\CC2(CCCCC2)Oc2ccc(Br)cc21.
What is the InChIKey of (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide?
The InChIKey is GJVUEPCIHGVCGI-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H24BrNO3S/c1-17(2,3)24(21,22)20-15-12-18(9-5-4-6-10-18)23-16-8-7-13(19)11-14(15)16/h7-8,11H,4-6,9-10,12H2,1-3H3/b20-15+.
What are the key properties of (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide?
(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide has a molecular weight of 414.37 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 87380325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).