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CID 46677864

PubChem CID
46677864
Structure
CID 46677864_small.png
Molecular Formula
Status
Non-live
Molecular Weight
473.6 g/mol
Dates
  • Create:
    2010-07-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46677864.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-[3-(cyclopropylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

2.1.2 InChI

InChI=1S/C25H35N3O4S/c1-15(2)22(27-24(30)25-12-16-8-17(13-25)10-18(9-16)14-25)23(29)26-20-4-3-5-21(11-20)33(31,32)28-19-6-7-19/h3-5,11,15-19,22,28H,6-10,12-14H2,1-2H3,(H,26,29)(H,27,30)

2.1.3 InChIKey

RCHGXVTXPGFAAM-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C(C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2CC2)NC(=O)C34CC5CC(C3)CC(C5)C4

2.2 Molecular Formula

C25H35N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
473.6 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
473.23482778 g/mol
Property Name
Monoisotopic Mass
Property Value
473.23482778 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
835
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