[2-(azepane-1-sulfonyl)ethyl](pyridin-3-ylmethyl)amine; oxalic acid

• ChemBase ID: 55062
• Molecular Formular: C16H25N3O6S
• Molecular Mass: 387.4512
• Monoisotopic Mass: 387.14640654
• SMILES: n1cccc(CNCCS(=O)(=O)N2CCCCCC2)c1.O=C(O)C(=O)O
• Canonical SMILES: O=S(=O)(N1CCCCCC1)CCNCc1cccnc1.OC(=O)C(=O)O
• InChI: InChI=1S/C14H23N3O2S.C2H2O4/c18-20(19,17-9-3-1-2-4-10-17)11-8-16-13-14-6-5-7-15-12-14;3-1(4)2(5)6/h5-7,12,16H,1-4,8-11,13H2;(H,3,4)(H,5,6)
• InChIKey: RDLLUNSXJNLNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepane-1-sulfonyl)ethyl](pyridin-3-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: [2-(azepane-1-sulfonyl)ethyl](pyridin-3-ylmethyl)amine; oxalic acid
• Synonyms: [2-(Azepan-1-ylsulfonyl)ethyl](pyridin-3-ylmethyl) amine oxalate

Database IDs

• MDL Number: MFCD18071174
• PubChem SID: 162059825
• PubChem CID: 56773449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8421682
• LogD (pH = 7.4): -0.1158806
• Log P: 0.5016239
• Molar Refractivity: 79.9072 cm^3
• Polarizability: 32.112026 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false