3,4-Dimethyl-5-nitrobenzene-1-sulfonamide - CAS 838838-15-6

Catalog:	BB067096
Product Name:	3,4-Dimethyl-5-nitrobenzene-1-sulfonamide
CAS:	838838-15-6
Synonyms:	5-Nitro-3,4-xylenesulfonamide; 3,4-Dimethyl-5-nitrobenzenesulfonamide

Technical Data

IUPAC Name:	3,4-dimethyl-5-nitrobenzenesulfonamide
Description:	3,4-Dimethyl-5-nitrobenzene-1-sulfonamide is a derivative of o-Xylene (CAT# X749405), which is useful in the preparation of phthalic anhydride (CAT# P384485), a compound useful in research on drug delivery system and aqueous solubility models for druglike analysis.
Molecular Weight:	230.24
Molecular Formula:	C8H10N2O4S
Canonical SMILES:	CC1=CC(=CC(=C1C)[N+](=O)[O-])S(=O)(=O)N
InChI:	InChI=1S/C8H10N2O4S/c1-5-3-7(15(9,13)14)4-8(6(5)2)10(11)12/h3-4H,1-2H3,(H2,9,13,14)
InChI Key:	MXSQHPHMAHPHMF-UHFFFAOYSA-N
References:	Simonsen, J. L. J. Chem. Soc., Trans., 103, 1144 (1913); Woeelk, H., et al. Comb. Chem. High Throughput Screening, 15, 136 (2012); Gupta, P. K., et al. J. Drug Delivery Sci. Technol., 51, 101 (2019); Wang, J., et al. J. Chem. Inf. Model., 47, 1395 (2007).

Complexity:	343
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	230.03612798
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	230.03612798
Rotatable Bond Count:	1
Topological Polar Surface Area:	114Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1