| CAS Number | 854035-90-8 |
| Catalog Number | AG019K1S |
| Chemical Name | 1-[4-(Diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid |
| IUPAC Name | 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid |
| InChI | InChI=1S/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21) |
| InChI Key | ZGUXCJWOOOTRNN-UHFFFAOYSA-N |
| MDL Number | MFCD06655209 |
| Molecular Formula | C16H23N3O6S |
| Molecular Weight | 385.4353 |
| SMILES | CCN(S(C1=CC([N+]([O-])=O)=C(N2CCC(C(O)=O)CC2)C=C1)(=O)=O)CC |
| Synonyms | 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid,
854035-90-8,
1-{4-[(diethylamino)sulfonyl]-2-nitrophenyl}piperidine-4-carboxylic acid,
AC1NJ8MM,
AC1Q2ZFS,
SCHEMBL14635482,
CTK6E8600,
ZINC3888627,
SBB078174,
AKOS005137424,
MCULE-8665985915,
NE13344,
EN300-10994,
Z64567757,
CID4868357,
1-[4-(diethylsulfamoyl)-2-nitro-phenyl]piperidine-4-carboxylic Acid,
|
| Complexity | 603 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 385.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 385.435g/mol |
| Monoisotopic Mass | 385.131g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 132A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number