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100627-39-2 | Benzoic acid, 2-[(4-ethoxy-4-oxobutyl)[(4-methylphenyl)sulfonyl]amino]-, methyl ester
CAS No: 100627-39-2 Catalog No: AG0002IR MDL No:MFCD00666419
Product Description
Catalog Number:
AG0002IR
Chemical Name:
Benzoic acid, 2-[(4-ethoxy-4-oxobutyl)[(4-methylphenyl)sulfonyl]amino]-, methyl ester
CAS Number:
100627-39-2
Molecular Formula:
C21H25NO6S
Molecular Weight:
419.4913
MDL Number:
MFCD00666419
IUPAC Name:
methyl 2-[(4-ethoxy-4-oxobutyl)-(4-methylphenyl)sulfonylamino]benzoate
InChI:
InChI=1S/C21H25NO6S/c1-4-28-20(23)10-7-15-22(19-9-6-5-8-18(19)21(24)27-3)29(25,26)17-13-11-16(2)12-14-17/h5-6,8-9,11-14H,4,7,10,15H2,1-3H3
InChI Key:
MJSQCFDXCIVWRA-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C(=O)OC
NSC Number:
105685
Properties
Complexity:
636
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.14g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
419.492g/mol
Monoisotopic Mass:
419.14g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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