An official website of the United States government

CID 38744637

PubChem CID
38744637
Structure
CID 38744637_small.png
Molecular Formula
Status
Non-live
Molecular Weight
378.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38744637.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,1-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(methylsulfamoyl)pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C17H22N4O4S/c1-18-16(22)13-7-5-12(6-8-13)10-21(4)17(23)15-9-14(11-20(15)3)26(24,25)19-2/h5-9,11,19H,10H2,1-4H3,(H,18,22)

2.1.3 InChIKey

DIQIJCBNXLBZHH-UHFFFAOYSA-N

2.1.4 SMILES

CNC(=O)C1=CC=C(C=C1)CN(C)C(=O)C2=CC(=CN2C)S(=O)(=O)NC

2.2 Molecular Formula

C17H22N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.4 g/mol
Property Name
XLogP3-AA
Property Value
0.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
378.13617637 g/mol
Property Name
Monoisotopic Mass
Property Value
378.13617637 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
611
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

5 Information Sources

CONTENTS