6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid

C12H14N2O4S — CID 123544710

IUPAC6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2CN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C12H14N2O4S/c15-12(16)13-6-9-7-14(11(9)8-13)19(17,18)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16)
InChIKeyCFCZLCUDBXWULJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.67
Rot. Bonds2

About 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid

6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 123544710) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID123544710
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2CN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C12H14N2O4S/c15-12(16)13-6-9-7-14(11(9)8-13)19(17,18)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16)
InChIKeyCFCZLCUDBXWULJ-UHFFFAOYSA-N
XLogP0.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,4S,6S)-7-(benzenesulfonyl)-3,4-dibromo-7-azabicyclo[4.2.0]octane
CID 124524844
4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid
CID 121377708
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 67928969
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
(4R)-1,3-bis(benzenesulfonyl)-4-methylimidazolidine
CID 124927772
3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 75989180
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
CID 2315531

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid (CID 123544710) is 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid is O=C(O)N1CC2CN(S(=O)(=O)c3ccccc3)C2C1.
What is the InChIKey of 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is CFCZLCUDBXWULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-12(16)13-6-9-7-14(11(9)8-13)19(17,18)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16).
What are the key properties of 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid?
6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 123544710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).