1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-hydroxyethyl)-N-(2-hydroxypropyl)-4-methylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C12H19NO4S/c1-10-3-5-12(6-4-10)18(16,17)13(7-8-14)9-11(2)15/h3-6,11,14-15H,7-9H2,1-2H3

2.1.3 InChI Key

WWOVSKZHPUOOJS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCO)CC(C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 26831-90-3

2. N-(2-hydroxyethyl)-n-(2-hydroxypropyl)-4-methylbenzenesulfonamide

3. Einecs 248-021-6

4. Nsc163919

5. Dtxsid201166994

6. N-(2-hydroxyethyl)-n-(2-hydroxypropyl)-p-toluenesulfonamide

7. Akos024332400

8. Nsc 163919

9. Nsc-163919

10. Benzenesulfonamide, N-(2-hydroxyethyl)-n-(2-hydroxypropyl)-4-methyl-

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₄S
Molecular Weight	273.35 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	86.2
Heavy Atom Count	18
Formal Charge	0
Complexity	331
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

26831-90-3