N-Tosyl-2-iodoaniline - CAS 61613-20-5

Name: N-Tosyl-2-iodoaniline
Brand: BOC Sciences
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Catalog:	BB076819
Product Name:	N-Tosyl-2-iodoaniline
CAS:	61613-20-5
Synonyms:	2-Iodo-N-tosylaniline; N-(2-Iodophenyl)-4-methylbenzenesulfonamide; N-(2-Iodophenyl)-4-toluenesulfonamide; N-(2-Iodophenyl)-p-toluenesulfonamide; N-Tosyl-o-iodoaniline; N-(2-Iodophenyl)-4-methylbenzenesulfonamide

Technical Data

IUPAC Name:	N-(2-iodophenyl)-4-methylbenzenesulfonamide
Description:	N-Tosyl-2-iodoaniline is used in the synthetic preparations of spiro-heterocycles as potential inhibitors of SIRT1.
Molecular Weight:	373.21
Molecular Formula:	C13H12INO2S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2I
InChI:	InChI=1S/C13H12INO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h2-9,15H,1H3
InChI Key:	TZKVYDXSGFMXDH-UHFFFAOYSA-N
Melting Point:	83-85°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White Solid
Storage:	Refrigerator
References:	Rambabu, D., et al. Bioorg. Med. Chem. Lett., 23, 1351 (2013); Rixson, J.E., et al. Europ. J. Org. Chem., 2012, 544 (2012).

Complexity:	358
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	372.96335
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	372.96335
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4