| CAS Number | 478081-68-4 |
| Catalog Number | AG00IVUV(AGN-PC-0WAWTW) |
| Chemical Name | 4,8-Dimethyl-2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]quinoline |
| IUPAC Name | 4,8-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoline |
| InChI | InChI=1S/C22H25N3O2S/c1-16-7-9-19(10-8-16)28(26,27)25-13-11-24(12-14-25)21-15-18(3)20-6-4-5-17(2)22(20)23-21/h4-10,15H,11-14H2,1-3H3 |
| InChI Key | RHULLOGBRKSGLR-UHFFFAOYSA-N |
| MDL Number | MFCD08691538 |
| Molecular Formula | C22H25N3O2S |
| Molecular Weight | 395.5178 |
| SMILES | CC1=CC(=NC2=C(C=CC=C12)C)N1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C |
| Synonyms | 478081-68-4,
4,8-dimethyl-2-{4-[(4-methylphenyl)sulfonyl]piperazino}quinoline,
4,8-dimethyl-2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]quinoline,
CDS1_001405,
AC1LSHI9,
Bionet1_003949,
Oprea1_111040,
DivK1c_002445,
HMS580B11,
KS-000020MZ,
ZINC5739168,
AKOS005101849,
8P-504S,
MCULE-8883704798,
4,8-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoline,
CID1488094,
|
| Complexity | 618 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 395.167g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 395.521g/mol |
| Monoisotopic Mass | 395.167g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 61.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number