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CID 45320974

PubChem CID
45320974
Structure
CID 45320974_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45320974.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C18H19N3O6S2/c1-12-4-7-15(11-16(12)18(22)23)29(26,27)20-13-5-8-14(9-6-13)28(24,25)21-17-3-2-10-19-17/h4-9,11,20H,2-3,10H2,1H3,(H,19,21)(H,22,23)

2.1.3 InChIKey

FCRYKIFQKVYPBQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NCCC3)C(=O)O

2.2 Molecular Formula

C18H19N3O6S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.5 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
437.07152768 g/mol
Property Name
Monoisotopic Mass
Property Value
437.07152768 g/mol
Property Name
Topological Polar Surface Area
Property Value
159 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
836
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