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Home Sulfos 3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

CAS No.:
731820-87-4
Catalog Number:
AG019IOT
Molecular Formula:
C16H21N3O4S
Molecular Weight:
351.4206
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Product Description
Catalog Number:
AG019IOT
Chemical Name:
3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CAS Number:
731820-87-4
Molecular Formula:
C16H21N3O4S
Molecular Weight:
351.4206
MDL Number:
MFCD04628444
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
SMILES:
OC(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCCC1
Properties
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  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties