(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene

C13H14BrNO2S — CID 98554452

IUPAC(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
SMILESC[C@]12CC=CC[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2S/c1-13-9-3-2-4-12(13)15(13)18(16,17)11-7-5-10(14)6-8-11/h2-3,5-8,12H,4,9H2,1H3/t12-,13-,15?/m0/s1
InChIKeyPKCQYNKMTQUWBW-QNIGDANOSA-N
MW328.23 g/mol
LogP2.93
Rot. Bonds2

About (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene

(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 98554452) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID98554452
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
SMILESC[C@]12CC=CC[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2S/c1-13-9-3-2-4-12(13)15(13)18(16,17)11-7-5-10(14)6-8-11/h2-3,5-8,12H,4,9H2,1H3/t12-,13-,15?/m0/s1
InChIKeyPKCQYNKMTQUWBW-QNIGDANOSA-N
XLogP2.93
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 94036994
(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
CID 98172762
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
CID 154868510
(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990171
(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
CID 110157070
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
1-(4-bromophenyl)sulfonyl-3-ethylsulfonylazetidine
CID 121164715
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11514842

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene (CID 98554452) is (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene is C[C@]12CC=CC[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is PKCQYNKMTQUWBW-QNIGDANOSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-13-9-3-2-4-12(13)15(13)18(16,17)11-7-5-10(14)6-8-11/h2-3,5-8,12H,4,9H2,1H3/t12-,13-,15?/m0/s1.
What are the key properties of (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene?
(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 328.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 98554452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).