Home > Compound List > Compound details
167316-27-0 molecular structure
click picture or here to close

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

ChemBase ID: 77737
Molecular Formular: C21H22N2O2S
Molecular Mass: 366.47658
Monoisotopic Mass: 366.14019895
SMILES and InChIs

SMILES:
N[C@@H](c1ccccc1)[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)N[C@H]([C@H](c1ccccc1)N)c1ccccc1
InChI:
InChI=1S/C21H22N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-21,23H,22H2,1H3/t20-,21-/m0/s1
InChIKey:
UOPFIWYXBIHPIP-SFTDATJTSA-N

Cite this record

CBID:77737 http://www.chembase.cn/molecule-77737.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzene-1-sulfonamide
IUPAC Traditional name
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide
Synonyms
(1R,2R)-1,2-Diamino-1,2-diphenyl-N1-(4-methylsulphonyl)ethane
N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulphonamide
(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine
(1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine
(1S,2S)-N-(4-Toluenesulfonyl)-1,2-diphenylethylene-1,2-diaMine
(1S,2S)-(+)-N-对甲苯磺酰基-1,2-二苯基乙二胺
(1S,2S)-N-(对甲苯磺酰)-1,2-二苯基乙二胺
CAS Number
167316-27-0
144222-34-4
MDL Number
MFCD02093428
MFCD03095684
PubChem SID
24871942
162042606
PubChem CID
6612782

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.844189  H Acceptors
H Donor LogD (pH = 5.5) 1.3080577 
LogD (pH = 7.4) 2.8312573  Log P 3.834479 
Molar Refractivity 104.6692 cm3 Polarizability 41.771095 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-131 °C(lit.) expand Show data source
128-131°C expand Show data source
Optical Rotation
[α]20/D +35°, c = 1 in chloroform expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3C6H4SO2NHCH(C6H5)CH(C6H5)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 484342 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle