4-(Azepan-1-ylsulfonyl)benzoic acid
Basic information
- CAS
17420-68-7- Standard SMILES
O=C(O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1- InChIKey
HLSLLBRKHGBLQG-UHFFFAOYSA-N- Molecular formula
- C13H17NO4S
- Average molar mass
- 283.35 g/mol
- Monoisotopic mass
- 283.0878292
Names & identifiers
- Preferred name
- 4-(Azepan-1-ylsulfonyl)benzoic acid
- IUPAC
- 4-(azepan-1-ylsulfonyl)benzoic acid
- English name
- 4-(Azepane-1-sulfonyl)-benzoic acid
- Molecular formula
- C13H17NO4S
- Molecular weight
- 283.34
Names & synonyms
4-(azepan-1-ylsulfonyl)benzoic acid17420-68-74-(azepane-1-sulfonyl)benzoic acid4-(Azepane-1-sulfonyl)-benzoic acidMFCD02596543Benzoic acid, 4-[(hexahydro-1H-azepin-1-yl)sulfonyl]-4-(azaperhydroepinylsulfonyl)benzoic acidSMR000122946Oprea1_114280Oprea1_490059MLS000068612CHEMBL1363659
Show more names
SCHEMBL26314073DTXSID90357696HMS2374N104-(1-azepanylsulfonyl)benzoic acid4-(azepan-1-ylsulfonyl)benzoicacidSAA42068SBB038255STK803571
Database identifiers
- CAS
17420-68-7- PubChem CID
- 863546
- DTXSID
DTXSID90357696- ChEMBL
CHEMBL1363659
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses4-[(Hexahydro-1H-azepin-1-yl)sulfonyl]benzoic Acid can be used in biological study of method using lifespan-altering compounds for altering the lifespan of eukaryotic organisms, and screening for such compounds.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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