| CAS Number | 874838-79-6 |
| Catalog Number | AG00IEMZ(AGN-PC-0WBKLU) |
| Chemical Name | 3-(4-(Tert-butoxycarbonyl)piperazin-1-ylsulfonyl)benzoic acid |
| IUPAC Name | 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid |
| InChI | InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(21)17-7-9-18(10-8-17)25(22,23)13-6-4-5-12(11-13)14(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20) |
| InChI Key | NEONUMCAWBLQLU-UHFFFAOYSA-N |
| MDL Number | MFCD07774154 |
| Molecular Formula | C16H22N2O6S |
| Molecular Weight | 370.4207 |
| SMILES | CC(OC(N1CCN(S(C2=CC(C(O)=O)=CC=C2)(=O)=O)CC1)=O)(C)C |
| Synonyms | 874838-79-6,
3-(4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YLSULFONYL)BENZOIC ACID,
3-(4-BOC-PIPERAZIN-1-YLSULFONYL)BENZOIC ACID,
SCHEMBL3644720,
CTK7G3470,
DTXSID70649748,
NEONUMCAWBLQLU-UHFFFAOYSA-N,
5165AH,
AR2948,
MFCD07774154,
ZINC13461356,
AKOS015948480,
MCULE-8449045666,
NS-05745,
A-7172,
3-[4-(tert-Butoxycarbonyl)piperazine-1-sulfonyl]benzoic acid,
3-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}sulfonyl)benzoic acid,
4-(3-Carboxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester,
C16H22N2O6S,
|
| Complexity | 599 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 370.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 370.42g/mol |
| Monoisotopic Mass | 370.12g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number