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340696-19-7 | N-{2-[(3-Bromo-phenyl)-hydroxy-methyl]-4,5-dimethoxy-phenyl}-4-methyl-benzenesulfonamide
CAS No: 340696-19-7 Catalog No: AG01F29L MDL No:
Product Description
Catalog Number:
AG01F29L
Chemical Name:
N-{2-[(3-Bromo-phenyl)-hydroxy-methyl]-4,5-dimethoxy-phenyl}-4-methyl-benzenesulfonamide
CAS Number:
340696-19-7
Molecular Formula:
C22H22BrNO5S
Molecular Weight:
492.3828
IUPAC Name:
N-[2-[(3-bromophenyl)-hydroxymethyl]-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide
InChI:
InChI=1S/C22H22BrNO5S/c1-14-7-9-17(10-8-14)30(26,27)24-19-13-21(29-3)20(28-2)12-18(19)22(25)15-5-4-6-16(23)11-15/h4-13,22,24-25H,1-3H3
InChI Key:
IRNXFWPOHSPXMC-UHFFFAOYSA-N
SMILES:
COc1cc(NS(=O)(=O)c2ccc(cc2)C)c(cc1OC)C(c1cccc(c1)Br)O
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.04g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
492.384g/mol
Monoisotopic Mass:
491.04g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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