| CAS Number | 1044761-22-9 |
| Catalog Number | AG019L5O |
| Chemical Name | 4-(Piperazine-1-sulfonyl)benzonitrile hydrochloride |
| IUPAC Name | 4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride |
| InChI | InChI=1S/C11H13N3O2S.ClH/c12-9-10-1-3-11(4-2-10)17(15,16)14-7-5-13-6-8-14;/h1-4,13H,5-8H2;1H |
| InChI Key | JTDZCMPQSAJERH-UHFFFAOYSA-N |
| MDL Number | MFCD09971349 |
| Molecular Formula | C11H14ClN3O2S |
| Molecular Weight | 287.7658 |
| SMILES | Cl.O=S(C1=CC=C(C#N)C=C1)(N1CCNCC1)=O |
| Synonyms | 1044761-22-9,
4-(piperazine-1-sulfonyl)benzonitrile hydrochloride,
4-(piperazin-1-ylsulfonyl)benzonitrile hydrochloride,
EN300-29941,
AC1Q3ETU,
1-[(4-Cyanophenyl)sulfonyl]piperazine hydrochloride,
SCHEMBL3246796,
CTK7C8167,
AKOS026850543,
Z335451416,
|
| Complexity | 392 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 287.05g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 287.762g/mol |
| Monoisotopic Mass | 287.05g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 81.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number