urea, 1-(1-adamantyl)-3-((p-(2-(3,4-dihydro-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl)phenyl)sulfonyl)-, sodium salt

HCID 64299

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Basic information

CAS: 34723-64-3
Standard SMILES: CC1(C)C(=O)N(CCc2ccc(S(=O)(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)C(=O)c2ccccc21.[Na+]
InChIKey: SQOLYFZQJMNLIB-UHFFFAOYSA-N
Molecular formula: C30H35N3NaO5S+
Average molar mass: 572.7 g/mol
Monoisotopic mass: 572.21951168

Names & identifiers

Preferred name: urea, 1-(1-adamantyl)-3-((p-(2-(3,4-dihydro-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl)phenyl)sulfonyl)-, sodium salt
IUPAC: sodium 1-(1-adamantyl)-3-[4-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea

Names & synonyms

34723-64-3Urea, 1-(1-adamantyl)-3-((p-(2-(3,4-dihydro-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolyl)ethyl)phenyl)sulfonyl)-, sodium saltDTXSID80188279Benzenesulfonamide, 4-(2-(3,4-dihydro-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl)-N-((tricyclo(3.3.1.13,7)dec-1-ylamino)carbonyl)-, monosodium saltRefChem:387238DTXCID60110770

Database identifiers

CAS: 34723-64-3
PubChem CID: 64299
DTXSID: DTXSID80188279

Properties

Computed structural properties

Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 40
Formal charge: 1
Complexity: 1,060

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