N-[2-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-6-methoxyphenyl]methanesulfonamide - CAS 546141-34-8

Catalog:	BB067614
Product Name:	N-[2-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-6-methoxyphenyl]methanesulfonamide
CAS:	546141-34-8
Synonyms:	(S)-N-(2-(4-Isopropyl-4,5-dihydrooxazol-2-yl)-6-methoxyphenyl)methanesulfonamide

Technical Data

IUPAC Name:	N-[2-methoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]methanesulfonamide
Description:	N-[2-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-6-methoxyphenyl]methanesulfonamide is used as a reagent / catalyst in the total synthesis of the marine natural products halichondrin A, B, and C.
Molecular Weight:	312.38
Molecular Formula:	C14H20N2O4S
Canonical SMILES:	CC(C)C1COC(=N1)C2=C(C(=CC=C2)OC)NS(=O)(=O)C
InChI:	InChI=1S/C14H20N2O4S/c1-9(2)11-8-20-14(15-11)10-6-5-7-12(19-3)13(10)16-21(4,17)18/h5-7,9,11,16H,8H2,1-4H3/t11-/m1/s1
InChI Key:	YXGJTTRPXOAJEA-LLVKDONJSA-N
Melting Point:	126-128°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Pale Beige Solid
Storage:	4°C
References:	Li, J., et al. J. Am. Chem. Soc., 137, 6226 (2015); Choi, H., et al. Pure Appl. Chem., 75, 1 (2003).

Complexity:	484
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	312.1143783
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	312.1143783
Rotatable Bond Count:	5
Topological Polar Surface Area:	85.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8