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CID 52170837

PubChem CID
52170837
Structure
CID 52170837_small.png
Molecular Formula
Status
Non-live
Molecular Weight
395.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52170837.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]propanamide

2.1.2 InChI

InChI=1S/C19H29N3O4S/c1-12-6-5-7-18(13(12)2)21-19(24)14(3)22-27(25,26)17-10-8-16(9-11-17)20-15(4)23/h8-14,18,22H,5-7H2,1-4H3,(H,20,23)(H,21,24)/t12-,13-,14-,18+/m1/s1

2.1.3 InChIKey

DQZNESTVQVHGDF-MMQJMDILSA-N

2.1.4 SMILES

C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C

2.2 Molecular Formula

C19H29N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
6
Property Name
Exact Mass
Property Value
395.18787759 g/mol
Property Name
Monoisotopic Mass
Property Value
395.18787759 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
623
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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

5 Information Sources

CONTENTS