CID 45130073
PubChem CID
45130073
Structure
Molecular Formula
Status
Non-live
Molecular Weight
460.6 g/mol
Dates
- Create:2010-04-23
Chemical Structure Depiction
N-(3-butoxypropyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
InChI=1S/C24H32N2O5S/c1-3-4-15-31-16-7-14-25-24(27)23-17-19-8-5-6-9-20(19)18-26(23)32(28,29)22-12-10-21(30-2)11-13-22/h5-6,8-13,23H,3-4,7,14-18H2,1-2H3,(H,25,27)
JPSGFHSYMSMRKG-UHFFFAOYSA-N
CCCCOCCCNC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)OC
C24H32N2O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
460.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
460.20319330 g/mol
Property Name
Monoisotopic Mass
Property Value
460.20319330 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
672
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS