5-(3-(3-(2-Chloro-4-nitrophenoxy)propyl)ureido)-2-methylbenzene-1-sulfonyl fluoride

HCID 281133

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Basic information

CAS: 25313-28-4
Standard SMILES: Cc1ccc(NC(=O)NCCCOc2ccc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)F
InChIKey: WJCVEOMVRQZSIO-UHFFFAOYSA-N
Molecular formula: C17H17ClFN3O6S
Average molar mass: 445.9 g/mol
Monoisotopic mass: 445.0510623

Names & identifiers

Preferred name: 5-(3-(3-(2-Chloro-4-nitrophenoxy)propyl)ureido)-2-methylbenzene-1-sulfonyl fluoride
IUPAC: 5-[3-(2-chloro-4-nitrophenoxy)propylcarbamoylamino]-2-methylbenzenesulfonyl fluoride

Names & synonyms

25313-28-45-(3-(3-(2-Chloro-4-nitrophenoxy)propyl)ureido)-2-methylbenzene-1-sulfonyl fluorideNSC133679starbld0019506DTXSID40948154NSC-133679N'-[3-(2-Chloro-4-nitrophenoxy)propyl]-N-[3-(fluorosulfonyl)-4-methylphenyl]carbamimidic acid

Database identifiers

CAS: 25313-28-4
PubChem CID: 281133
DTXSID: DTXSID40948154

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 139 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 671

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