(Z)-3-[N-(furan-2-ylmethyl)4-chlorobenzenesulfonamido]-N'-hydroxypropimidamide

• ChemBase ID: 101638
• Molecular Formular: C14H16ClN3O4S
• Molecular Mass: 357.81254
• Monoisotopic Mass: 357.05500469
• SMILES: S(=O)(=O)(N(Cc1occc1)CC/C(=N/O)/N)c1ccc(cc1)Cl
• Canonical SMILES: O/N=C(/CCN(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccco1)\N
• InChI: InChI=1S/C14H16ClN3O4S/c15-11-3-5-13(6-4-11)23(20,21)18(8-7-14(16)17-19)10-12-2-1-9-22-12/h1-6,9,19H,7-8,10H2,(H2,16,17)
• InChIKey: ZXRCECHMLMHINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-[N-(furan-2-ylmethyl)4-chlorobenzenesulfonamido]-N'-hydroxypropimidamide
• IUPAC Traditional name: (Z)-3-[N-(furan-2-ylmethyl)4-chlorobenzenesulfonamido]-N'-hydroxypropimidamide
• Synonyms: 3-[[(4-chlorophenyl)sulfonyl](2-furylmethyl)amino]-N'-hydroxypropanimidamide

Database IDs

• CAS Number: 499769-99-2
• MDL Number: MFCD00830991
• PubChem SID: 162088259
• PubChem CID: 9582825

CALCULATED PROPERTIES

• Acid pKa: 10.577597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0292634
• LogD (pH = 7.4): 1.3818747
• Log P: 1.3900931
• Molar Refractivity: 86.3676 cm^3
• Polarizability: 33.981144 Å^3
• Polar Surface Area: 109.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH