7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

C13H17NO3S — CID 11737230

IUPAC7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
SMILESCOc1ccc(S(=O)(=O)N2C3CCCCC32)cc1
InChIInChI=1S/C13H17NO3S/c1-17-10-6-8-11(9-7-10)18(15,16)14-12-4-2-3-5-13(12)14/h6-9,12-13H,2-5H2,1H3
InChIKeySBXDIVCMMJBJIX-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.01
Rot. Bonds3

About 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane (PubChem CID 11737230) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
PubChem CID11737230
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
SMILESCOc1ccc(S(=O)(=O)N2C3CCCCC32)cc1
InChIInChI=1S/C13H17NO3S/c1-17-10-6-8-11(9-7-10)18(15,16)14-12-4-2-3-5-13(12)14/h6-9,12-13H,2-5H2,1H3
InChIKeySBXDIVCMMJBJIX-UHFFFAOYSA-N
XLogP2.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
(2R,5R)-1-(4-methoxyphenyl)sulfonyl-2-methyl-5-propan-2-ylpyrrolidine
CID 16663379
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
1-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]cyclopropan-1-ol
CID 101413142

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The IUPAC name of 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane (CID 11737230) is 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane is COc1ccc(S(=O)(=O)N2C3CCCCC32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The InChIKey is SBXDIVCMMJBJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-10-6-8-11(9-7-10)18(15,16)14-12-4-2-3-5-13(12)14/h6-9,12-13H,2-5H2,1H3.
What are the key properties of 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane has a molecular weight of 267.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 11737230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).