N-[(1S)-2-Hydroxy-1-methylethyl]-2-nitrobenzenesulfonamide - CAS 1351395-66-8
Catalog: |
BB061173 |
Product Name: |
N-[(1S)-2-Hydroxy-1-methylethyl]-2-nitrobenzenesulfonamide |
CAS: |
1351395-66-8 |
Synonyms: |
N-[(1S)-2-Hydroxy-1-methylethyl]-2-nitrobenzenesulfonamide; (S)-N-(1-HYDROXYPROPAN-2-YL)-2-NITROBENZENESULFONAMIDE; N-[(2S)-1-Hydroxypropan-2-yl]-2-nitrobenzenesulfonamide |
IUPAC Name: | N-[(2S)-1-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide |
Description: | N-[(1S)-2-Hydroxy-1-methylethyl]-2-nitrobenzenesulfonamide is used in the synthesis of a rho-kinase inhibitor K-115. Also used in the preparation of homopiperazine derivatives which potentially exhibit antibacterial properties. |
Molecular Weight: | 260.27 |
Molecular Formula: | C9H12N2O4 |
Canonical SMILES: | CC(CO)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-] |
InChI: | InChI=1S/C9H12N2O5S/c1-7(6-12)10-17(15,16)9-5-3-2-4-8(9)11(13)14/h2-5,7,10,12H,6H2,1H3/t7-/m0/s1 |
InChI Key: | FDFFWQKRBIFMNE-ZETCQYMHSA-N |
References: | Gomi, N. et al. Synthesis. 44, 3171 (2012); Poppelsdorf, F. et al. J. Org. Chem., 26, 131 (1961). |
Complexity: | 359 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 260.04669266 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 260.04669266 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 121Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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