1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1-(pyridin-2-ylmethyl)urea

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Basic information

CAS: 516487-60-8
Standard SMILES: Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccccn2)cc1
InChIKey: CJNSBIBDJUGHBV-UHFFFAOYSA-N
Molecular formula: C22H21N3O5S
Average molar mass: 439.5 g/mol
Monoisotopic mass: 439.12019195

Names & identifiers

Preferred name: 1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1-(pyridin-2-ylmethyl)urea
IUPAC: 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1-(pyridin-2-ylmethyl)urea

Names & synonyms

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1-(pyridin-2-ylmethyl)ureaDTXSID20410521516487-60-8N-{[(2H-1,3-Benzodioxol-5-yl)methyl][(pyridin-2-yl)methyl]carbamoyl}-4-methylbenzene-1-sulfonamide

Database identifiers

CAS: 516487-60-8
PubChem CID: 5214767
DTXSID: DTXSID20410521

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 106 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 31
Formal charge: 0
Complexity: 704

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Compound notes

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