4-Methyl-N-[(1S)-1-methyl-2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]benzenesulfonamide - CAS 88129-44-6

Catalog:	BB076035
Product Name:	4-Methyl-N-[(1S)-1-methyl-2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]benzenesulfonamide
CAS:	88129-44-6
Synonyms:	(S)-4-Methyl-N-[1-methyl-2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]benzenesulfonamide; (S)-2-[[(4-Methylphenyl)sulfonyl]amino]propyl 4-methylbenzenesulfonate

Technical Data

IUPAC Name:	[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
Description:	4-Methyl-N-[(1S)-1-methyl-2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]benzenesulfonamide is an intermediate in the synthesis of chiral annulet of 1,4,7-triazacyclononanes.
Molecular Weight:	383.48
Molecular Formula:	C17H21NO5S2
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)NC(C)COS(=O)(=O)C2=CC=C(C=C2)C
InChI:	InChI=1S/C17H21NO5S2/c1-13-4-8-16(9-5-13)24(19,20)18-15(3)12-23-25(21,22)17-10-6-14(2)7-11-17/h4-11,15,18H,12H2,1-3H3/t15-/m0/s1
InChI Key:	LBEJPVPWUVWGHM-HNNXBMFYSA-N
Melting Point:	102-105°C
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Light Yellow Solid
Storage:	Refrigerator
References:	Argouarch, G., et al. Tetrahedron. Letts., 43, 3795 (2002).

Complexity:	604
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	383.08611512
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	383.08611512
Rotatable Bond Count:	7
Topological Polar Surface Area:	106Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3