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CID 6918778

PubChem CID
6918778
Structure
CID 6918778_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
625.1 g/mol
Dates
  • Create:
    2006-07-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6918778.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[(4-chlorophenyl)-[2-oxo-2-[2-(2-oxoindol-3-yl)hydrazinyl]ethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide

2.1.2 InChI

InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40)

2.1.3 InChIKey

BUKWNCANUKACAQ-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)CCCNC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NNC2=C3C=CC=CC3=NC2=O)C4=CC=C(C=C4)Cl

2.2 Molecular Formula

C30H33ClN6O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
625.1 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
14
Property Name
Exact Mass
Property Value
624.1921670 g/mol
Property Name
Monoisotopic Mass
Property Value
624.1921670 g/mol
Property Name
Topological Polar Surface Area
Property Value
149 A^2
Property Name
Heavy Atom Count
Property Value
43
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1260
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