N-Methyl-4-nitrobenzeneethanesulfonamide - CAS 98623-15-5

Catalog:	BB076251
Product Name:	N-Methyl-4-nitrobenzeneethanesulfonamide
CAS:	98623-15-5
Synonyms:	N-Methyl-2-(4-nitrophenyl)ethanesulfonamide

Technical Data

IUPAC Name:	N-methyl-2-(4-nitrophenyl)ethanesulfonamide
Description:	N-Methyl-4-nitrobenzeneethanesulfonamide is an intermediate in the synthesis of Naratriptan 2-Carboxylic Acid (N378745), an impurity of Naratriptan (N378730), which is a triptan drug that is used for the treatment of migraine headaches.
Molecular Weight:	244.27
Molecular Formula:	C9H12N2O4S
Canonical SMILES:	CNS(=O)(=O)CCC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C9H12N2O4S/c1-10-16(14,15)7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3
InChI Key:	KUSZKCQLQFNLOF-UHFFFAOYSA-N
References:	Dulery, B.D., et al. J. Pharm. Biomed. Anal., 15, 1009 (1997), Havanka, H., et al. Clin. Ther., 22, 970 (2000),.

Complexity:	322
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	244.05177804
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	244.05177804
Rotatable Bond Count:	4
Topological Polar Surface Area:	100Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1