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78020-93-6 | N-(3-MORPHOLIN-4-YLPROPYL)-2-[2-(3-MORPHOLIN-4-YLPROPYLCARBAMOYL)PHENYL]DISULFANYL-BENZAMIDE
CAS No: 78020-93-6 Catalog No: AG005DPA MDL No:
Product Description
Catalog Number:
AG005DPA
Chemical Name:
N-(3-MORPHOLIN-4-YLPROPYL)-2-[2-(3-MORPHOLIN-4-YLPROPYLCARBAMOYL)PHENYL]DISULFANYL-BENZAMIDE
CAS Number:
78020-93-6
Molecular Formula:
C28H38N4O4S2
Molecular Weight:
558.7557
IUPAC Name:
N-(3-morpholin-4-ylpropyl)-2-[[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]disulfanyl]benzamide
InChI:
InChI=1S/C28H38N4O4S2/c33-27(29-11-5-13-31-15-19-35-20-16-31)23-7-1-3-9-25(23)37-38-26-10-4-2-8-24(26)28(34)30-12-6-14-32-17-21-36-22-18-32/h1-4,7-10H,5-6,11-22H2,(H,29,33)(H,30,34)
InChI Key:
NQKAXKSLWJHSEC-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1SSc1ccccc1C(=O)NCCCN1CCOCC1)NCCCN1CCOCC1
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
558.233g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
558.756g/mol
Monoisotopic Mass:
558.233g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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