3-{[(2S)-2-(4-methylbenzenesulfonamido)propyl]amino}propan-1-ol

• ChemBase ID: 170148
• Molecular Formular: C13H22N2O3S
• Molecular Mass: 286.39038
• Monoisotopic Mass: 286.13511357
• SMILES: [C@H](CNCCCO)(NS(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: OCCCNC[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C13H22N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-12(2)10-14-8-3-9-16/h4-7,12,14-16H,3,8-10H2,1-2H3/t12-/m0/s1
• InChIKey: MPAJBNPHILJRRI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(4-methylbenzenesulfonamido)propyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2S)-2-(4-methylbenzenesulfonamido)propyl]amino}propan-1-ol
• Synonyms: (S)-N-[2-[(3-Hydroxypropyl)amino]-1-methylethyl]-4-methyl-benzenesulfonamide

Database IDs

• CAS Number: 194032-20-7
• PubChem SID: 164226058
• PubChem CID: 20638410

CALCULATED PROPERTIES

• Acid pKa: 10.4059105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2852447
• LogD (pH = 7.4): -0.7928537
• Log P: 0.5754386
• Molar Refractivity: 76.4547 cm^3
• Polarizability: 30.569408 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid