(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane

C12H14BrNO2S — CID 154868510

IUPAC(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
SMILESC[C@]12C[C@H]1CN(S(=O)(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C12H14BrNO2S/c1-12-6-9(12)7-14(8-12)17(15,16)11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3/t9-,12+/m0/s1
InChIKeyGKYMRYBUAHVUMO-JOYOIKCWSA-N
MW316.22 g/mol
LogP2.48
Rot. Bonds2

About (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 154868510) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID154868510
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
SMILESC[C@]12C[C@H]1CN(S(=O)(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C12H14BrNO2S/c1-12-6-9(12)7-14(8-12)17(15,16)11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3/t9-,12+/m0/s1
InChIKeyGKYMRYBUAHVUMO-JOYOIKCWSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one
CID 139107264
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(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-5-methylpiperidin-3-amine
CID 79994044
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
CID 98172762
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane (CID 154868510) is (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane is C[C@]12C[C@H]1CN(S(=O)(=O)c1ccc(Br)cc1)C2.
What is the InChIKey of (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is GKYMRYBUAHVUMO-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-12-6-9(12)7-14(8-12)17(15,16)11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 316.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 154868510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).