| CAS Number | 731820-87-4 |
| Catalog Number | AG019IOT |
| Chemical Name | 3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid |
| IUPAC Name | 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid |
| InChI | InChI=1S/C16H21N3O4S/c1-18-14-6-5-12(24(22,23)19-9-3-2-4-10-19)11-13(14)17-15(18)7-8-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21) |
| InChI Key | JKOXOGKONBCNPK-UHFFFAOYSA-N |
| MDL Number | MFCD04628444 |
| Molecular Formula | C16H21N3O4S |
| Molecular Weight | 351.4206 |
| SMILES | CN1C2=C(C=C(S(N3CCCCC3)(=O)=O)C=C2)N=C1CCC(O)=O |
| Synonyms | 3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid,
3-[1-methyl-5-(piperidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanoic acid,
731820-87-4,
AC1MLU2L,
AC1Q3Y2K,
MLS002164047,
CHEMBL1883846,
CTK7J3137,
HMS3042E16,
AKOS034467801,
ZINC169355452,
MCULE-2921015532,
NE12966,
SMR001246424,
EN300-07313,
Z56951802,
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid,
CID3250549,
3-[1-methyl-5-(1-piperidylsulfonyl)benzoimidazol-2-yl]propanoic Acid,
|
| Complexity | 556 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 351.125g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.421g/mol |
| Monoisotopic Mass | 351.125g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number