CID 39450603
PubChem CID
39450603
Structure
Molecular Formula
Status
Non-live
Molecular Weight
312.41 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
3-piperazin-4-ium-1-ylsulfonyl-N-propan-2-ylbenzamide
InChI=1S/C14H21N3O3S/c1-11(2)16-14(18)12-4-3-5-13(10-12)21(19,20)17-8-6-15-7-9-17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,18)/p+1
MNIHJRIUHSTGTF-UHFFFAOYSA-O
CC(C)NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CC[NH2+]CC2
C14H22N3O3S+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
312.41 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
312.13818775 g/mol
Property Name
Monoisotopic Mass
Property Value
312.13818775 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
453
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
0
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
CONTENTS