methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate

C25H24BrNO5S — CID 102291080

IUPACmethyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2[C@H](Br)CN(S(=O)(=O)c3ccc(C)cc3)CC23C=CC(=O)C=C3)cc1
InChIInChI=1S/C25H24BrNO5S/c1-17-3-9-21(10-4-17)33(30,31)27-15-22(26)23(25(16-27)13-11-20(28)12-14-25)18-5-7-19(8-6-18)24(29)32-2/h3-14,22-23H,15-16H2,1-2H3/t22-,23?/m1/s1
InChIKeySLOCERJDLQCBKH-WTQRLHSKSA-N
MW530.44 g/mol
LogP4.01
Rot. Bonds4

About methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate

methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate (PubChem CID 102291080) has the molecular formula C25H24BrNO5S and a molecular weight of 530.44 g/mol. Its IUPAC name is methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
PubChem CID102291080
Molecular FormulaC25H24BrNO5S
Molecular Weight530.44 g/mol
Exact Mass529.06
IUPAC Namemethyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2[C@H](Br)CN(S(=O)(=O)c3ccc(C)cc3)CC23C=CC(=O)C=C3)cc1
InChIInChI=1S/C25H24BrNO5S/c1-17-3-9-21(10-4-17)33(30,31)27-15-22(26)23(25(16-27)13-11-20(28)12-14-25)18-5-7-19(8-6-18)24(29)32-2/h3-14,22-23H,15-16H2,1-2H3/t22-,23?/m1/s1
InChIKeySLOCERJDLQCBKH-WTQRLHSKSA-N
XLogP4.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
CID 102291077
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate
CID 102098362

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate?
The canonical SMILES for methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate is COC(=O)c1ccc(C2[C@H](Br)CN(S(=O)(=O)c3ccc(C)cc3)CC23C=CC(=O)C=C3)cc1.
What is the InChIKey of methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate?
The InChIKey is SLOCERJDLQCBKH-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H24BrNO5S/c1-17-3-9-21(10-4-17)33(30,31)27-15-22(26)23(25(16-27)13-11-20(28)12-14-25)18-5-7-19(8-6-18)24(29)32-2/h3-14,22-23H,15-16H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate?
methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate has a molecular weight of 530.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate is sourced from PubChem (CID 102291080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).