| CAS Number | 1036565-53-3 |
| Catalog Number | AG00HA5B(AGN-PC-0WRA94) |
| Chemical Name | 1-(4-Cyanophenyl)-N,N-diethylmethanesulfonamide |
| IUPAC Name | 1-(4-cyanophenyl)-N,N-diethylmethanesulfonamide |
| InChI | InChI=1S/C12H16N2O2S/c1-3-14(4-2)17(15,16)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3 |
| InChI Key | BCKIFHIUMBSYGE-UHFFFAOYSA-N |
| MDL Number | MFCD11118434 |
| Molecular Formula | C12H16N2O2S |
| Molecular Weight | 252.3326 |
| SMILES | CCN(S(=O)(=O)Cc1ccc(cc1)C#N)CC |
| Synonyms | 1-(4-cyanophenyl)-N,N-diethylmethanesulfonamide,
1036565-53-3,
ZX-AH018897,
AKOS009084498,
SEL11075094,
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| Complexity | 365 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.332g/mol |
| Monoisotopic Mass | 252.093g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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