[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate

C21H22BrNO5S — CID 10367865

IUPAC[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2[C@H]3Br)cc1
InChIInChI=1S/C21H22BrNO5S/c1-13-3-9-16(10-4-13)29(25,26)28-18-11-17-19(22)20(18)23(21(17)24)12-14-5-7-15(27-2)8-6-14/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyTZJIMTHXJZDQCP-ZRNYENFQSA-N
MW480.38 g/mol
LogP3.27
Rot. Bonds6

About [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate

[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate (PubChem CID 10367865) has the molecular formula C21H22BrNO5S and a molecular weight of 480.38 g/mol. Its IUPAC name is [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
PubChem CID10367865
Molecular FormulaC21H22BrNO5S
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC Name[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2[C@H]3Br)cc1
InChIInChI=1S/C21H22BrNO5S/c1-13-3-9-16(10-4-13)29(25,26)28-18-11-17-19(22)20(18)23(21(17)24)12-14-5-7-15(27-2)8-6-14/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyTZJIMTHXJZDQCP-ZRNYENFQSA-N
XLogP3.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 10568253
7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
CID 74020999
4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11027773
(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 166680369
(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 10614726
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
CID 87733782
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 102231019
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
CID 176925311

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate (CID 10367865) is [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate is COc1ccc(CN2C(=O)[C@@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2[C@H]3Br)cc1.
What is the InChIKey of [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is TZJIMTHXJZDQCP-ZRNYENFQSA-N. The full InChI is InChI=1S/C21H22BrNO5S/c1-13-3-9-16(10-4-13)29(25,26)28-18-11-17-19(22)20(18)23(21(17)24)12-14-5-7-15(27-2)8-6-14/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate?
[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 480.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10367865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).