3-Benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylidene-1,3-diazinan-4-one

HCID 333608

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Basic information

CAS: 69180-66-1
Standard SMILES: Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCC(=O)N(Cc4ccccc4)C3=S)cc2)n1
InChIKey: JEESCVRDFXMUOP-UHFFFAOYSA-N
Molecular formula: C22H22N4O3S2
Average molar mass: 454.6 g/mol
Monoisotopic mass: 454.11333292

Names & identifiers

Preferred name: 3-Benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylidene-1,3-diazinan-4-one
IUPAC: 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylidene-1,3-diazinan-4-one

Names & synonyms

69180-66-1NSC3360283-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylidene-1,3-diazinan-4-oneCHEMBL3228057DTXSID40318792NSC-3360283-Benzyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonyl]-2-sulfanylidene-1,3-diazinan-4-one

Database identifiers

CAS: 69180-66-1
PubChem CID: 333608
DTXSID: DTXSID40318792
ChEMBL: CHEMBL3228057

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 116 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 31
Formal charge: 0
Complexity: 770

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