4-(Azepan-1-ylsulfonyl)benzenesulfonamide

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Basic information

CAS: 55619-39-1
Standard SMILES: NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ABKOKFRTCWULAR-UHFFFAOYSA-N
Molecular formula: C12H18N2O4S2
Average molar mass: 318.4 g/mol
Monoisotopic mass: 318.07079941

Names & identifiers

Preferred name: 4-(Azepan-1-ylsulfonyl)benzenesulfonamide
IUPAC: 4-(azepan-1-ylsulfonyl)benzenesulfonamide

Names & synonyms

4-(azepan-1-ylsulfonyl)benzenesulfonamide55619-39-14-(azepane-1-sulfonyl)benzene-1-sulfonamideBenzenesulfonamide, 4-[(hexahydro-1H-azepin-1-yl)sulfonyl]-Oprea1_006051Oprea1_492156DTXSID40357681AKOS000738327

Database identifiers

CAS: 55619-39-1
PubChem CID: 859982
DTXSID: DTXSID40357681

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 114 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 503

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Compound notes

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