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315696-99-2 | N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonamide
CAS No: 315696-99-2 Catalog No: AG00IV9S MDL No:MFCD00248770
Product Description
Catalog Number:
AG00IV9S
Chemical Name:
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonamide
CAS Number:
315696-99-2
Molecular Formula:
C20H29NO5S
Molecular Weight:
395.5130
MDL Number:
MFCD00248770
IUPAC Name:
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
InChI:
InChI=1S/C20H29NO5S/c1-19(2)15-7-9-20(19,18(22)12-15)13-27(23,24)21-10-8-14-5-6-16(25-3)17(11-14)26-4/h5-6,11,15,21H,7-10,12-13H2,1-4H3
InChI Key:
HYTNQNTURSDSAB-UHFFFAOYSA-N
SMILES:
COc1cc(CCNS(=O)(=O)CC23CCC(C3(C)C)CC2=O)ccc1OC
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.177g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
395.514g/mol
Monoisotopic Mass:
395.177g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
90.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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 |
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