N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 141440
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]1CCCC[C@@H]1N
• Canonical SMILES: N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h6-9,12-13,15H,2-5,14H2,1H3/t12-,13-/m0/s1
• InChIKey: VVOFSHARRCJLLA-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide
• Synonyms: (+)-TsCYDN; N-Toluenesulfonyl-(1S,2S)-(+)-1,2-diaminocyclohexane; (1S,2S)-(+)-N-p-Tosyl-1,2-cyclohexanediamine; N-甲苯磺酰基-(1S,2S)-(+)-1,2-二氨基环己烷; (1S,2S)-(+)-N-对甲苯磺酰基-1,2-环己二胺

Database IDs

• CAS Number: 174291-97-5
• MDL Number: MFCD09265104
• PubChem SID: 162235674; 24885363
• PubChem CID: 16218314

CALCULATED PROPERTIES

• Acid pKa: 10.436496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0474169
• LogD (pH = 7.4): -0.059016563
• Log P: 1.7054679
• Molar Refractivity: 72.187 cm^3
• Polarizability: 29.210958 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C
• Optical Rotation: [α]/D +26.0 to 34.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20N2O2S

DETAILS

Sigma Aldrich - 677310

Packaging
1 g in glass bottle