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113559-58-3 | Methanesulfonamide, N-[4-[[1-[2-(2-thienyl)ethyl]-4-piperidinyl]carbonyl]phenyl]-, methanesulfonate (1:1)
CAS No: 113559-58-3 Catalog No: AG000907 MDL No:
Product Description
Catalog Number:
AG000907
Chemical Name:
Methanesulfonamide, N-[4-[[1-[2-(2-thienyl)ethyl]-4-piperidinyl]carbonyl]phenyl]-, methanesulfonate (1:1)
CAS Number:
113559-58-3
Molecular Formula:
C20H28N2O6S3
Molecular Weight:
488.6411
IUPAC Name:
methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
InChI:
InChI=1S/C19H24N2O3S2.CH4O3S/c1-26(23,24)20-17-6-4-15(5-7-17)19(22)16-8-11-21(12-9-16)13-10-18-3-2-14-25-18;1-5(2,3)4/h2-7,14,16,20H,8-13H2,1H3;1H3,(H,2,3,4)
InChI Key:
UJSKCWSSDLEZLM-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.O=C(c1ccc(cc1)NS(=O)(=O)C)C1CCN(CC1)CCc1cccs1
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
488.111g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
488.632g/mol
Monoisotopic Mass:
488.111g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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