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CID 51255626

PubChem CID
51255626
Structure
CID 51255626_small.png
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51255626.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C18H27N3O5S/c1-12-7-8-14(10-15(12)27(19,24)25)20-16(22)13-6-5-9-21(11-13)17(23)26-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)(H2,19,24,25)

2.1.3 InChIKey

LFTZGCDTRJAPSD-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)C2CCCN(C2)C(=O)OC(C)(C)C)S(=O)(=O)N

2.2 Molecular Formula

C18H27N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
397.16714214 g/mol
Property Name
Monoisotopic Mass
Property Value
397.16714214 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
653
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

5 Information Sources

CONTENTS