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10098-07-4 | Benzoic acid, 4-[[(4-methylphenyl)sulfonyl][3-(2-oxiranyl)propyl]amino]-, ethyl ester
CAS No: 10098-07-4 Catalog No: AG0003D7 MDL No:
Product Description
Catalog Number:
AG0003D7
Chemical Name:
Benzoic acid, 4-[[(4-methylphenyl)sulfonyl][3-(2-oxiranyl)propyl]amino]-, ethyl ester
CAS Number:
10098-07-4
Molecular Formula:
C21H25NO5S
Molecular Weight:
403.4919
IUPAC Name:
ethyl 4-[(4-methylphenyl)sulfonyl-[3-(oxiran-2-yl)propyl]amino]benzoate
InChI:
InChI=1S/C21H25NO5S/c1-3-26-21(23)17-8-10-18(11-9-17)22(14-4-5-19-15-27-19)28(24,25)20-12-6-16(2)7-13-20/h6-13,19H,3-5,14-15H2,1-2H3
InChI Key:
HJADHTACGCOQFN-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)C)CCCC1CO1
NSC Number:
97108
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.145g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.493g/mol
Monoisotopic Mass:
403.145g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
84.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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