(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one

C23H22BrNO3S — CID 102291077

IUPAC(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](Br)[C@H](c3ccccc3)C3(C=CC(=O)C=C3)C2)cc1
InChIInChI=1S/C23H22BrNO3S/c1-17-7-9-20(10-8-17)29(27,28)25-15-21(24)22(18-5-3-2-4-6-18)23(16-25)13-11-19(26)12-14-23/h2-14,21-22H,15-16H2,1H3/t21-,22+/m1/s1
InChIKeyJFEUYQVJNOPOAK-YADHBBJMSA-N
MW472.40 g/mol
LogP4.23
Rot. Bonds3

About (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one

(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one (PubChem CID 102291077) has the molecular formula C23H22BrNO3S and a molecular weight of 472.40 g/mol. Its IUPAC name is (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one.

Molecular Properties

Compound Name(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
PubChem CID102291077
Molecular FormulaC23H22BrNO3S
Molecular Weight472.40 g/mol
Exact Mass471.05
IUPAC Name(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](Br)[C@H](c3ccccc3)C3(C=CC(=O)C=C3)C2)cc1
InChIInChI=1S/C23H22BrNO3S/c1-17-7-9-20(10-8-17)29(27,28)25-15-21(24)22(18-5-3-2-4-6-18)23(16-25)13-11-19(26)12-14-23/h2-14,21-22H,15-16H2,1H3/t21-,22+/m1/s1
InChIKeyJFEUYQVJNOPOAK-YADHBBJMSA-N
XLogP4.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
CID 102291080
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
CID 139043151
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one?
The IUPAC name of (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one (CID 102291077) is (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one.
What is the SMILES notation for (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one?
The canonical SMILES for (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one is Cc1ccc(S(=O)(=O)N2C[C@@H](Br)[C@H](c3ccccc3)C3(C=CC(=O)C=C3)C2)cc1.
What is the InChIKey of (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one?
The InChIKey is JFEUYQVJNOPOAK-YADHBBJMSA-N. The full InChI is InChI=1S/C23H22BrNO3S/c1-17-7-9-20(10-8-17)29(27,28)25-15-21(24)22(18-5-3-2-4-6-18)23(16-25)13-11-19(26)12-14-23/h2-14,21-22H,15-16H2,1H3/t21-,22+/m1/s1.
What are the key properties of (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one?
(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one has a molecular weight of 472.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one is sourced from PubChem (CID 102291077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).