| CAS Number | 326918-48-3 |
| Catalog Number | AG019H12 |
| Chemical Name | 3-(Azepane-1-sulfonyl)-4-methylaniline |
| IUPAC Name | 3-(azepan-1-ylsulfonyl)-4-methylaniline |
| InChI | InChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3 |
| InChI Key | LECBCBTZDOXMQW-UHFFFAOYSA-N |
| MDL Number | MFCD02704532 |
| Molecular Formula | C13H20N2O2S |
| Molecular Weight | 268.3751 |
| SMILES | CC1=C(S(N2CCCCCC2)(=O)=O)C=C(N)C=C1 |
| Synonyms | 3-(azepane-1-sulfonyl)-4-methylaniline,
3-(Azepane-1-sulfonyl)-4-methyl-phenylamine,
326918-48-3,
3-(azepan-1-ylsulfonyl)-4-methylaniline,
3-(azaperhydroepinylsulfonyl)-4-methylphenylamine,
AC1MV45I,
AC1Q2M4Z,
CTK6B9718,
ZINC3885371,
SBB038015,
STK826006,
AKOS000115619,
MCULE-9490072271,
NE12174,
ST50134799,
EN300-02150,
SR-01000028539,
SR-01000028539-1,
Z56785327,
ZINC03885371,
CID3726934,
|
| Complexity | 356 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.125g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.375g/mol |
| Monoisotopic Mass | 268.125g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 71.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number