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668471-47-4 | 3,5-dimethyl-4-(tetrahydro-1H-pyrrol-1-ylsulfonyl)isoxazole
CAS No: 668471-47-4 Catalog No: AG01CANX MDL No:MFCD00121078
Product Description
Catalog Number:
AG01CANX
Chemical Name:
3,5-dimethyl-4-(tetrahydro-1H-pyrrol-1-ylsulfonyl)isoxazole
CAS Number:
668471-47-4
Molecular Formula:
C9H14N2O3S
Molecular Weight:
230.2841
MDL Number:
MFCD00121078
IUPAC Name:
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1,2-oxazole
InChI:
InChI=1S/C9H14N2O3S/c1-7-9(8(2)14-10-7)15(12,13)11-5-3-4-6-11/h3-6H2,1-2H3
InChI Key:
NTPMLQSFLOLDEL-UHFFFAOYSA-N
SMILES:
Cc1onc(c1S(=O)(=O)N1CCCC1)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.073g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.282g/mol
Monoisotopic Mass:
230.073g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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