3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide

C36H28N8O6S2 — CID 91063418

IUPAC3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2cccc(S(N)(=O)=O)c2)c(=O)c1=c1[nH]c(=c2[nH]c(=c3c(=C)[nH]n(-c4cccc(S(N)(=O)=O)c4)c3=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H28N8O6S2/c1-19-29(35(45)43(41-19)21-9-7-11-23(17-21)51(37,47)48)31-25-13-3-5-15-27(25)33(39-31)34-28-16-6-4-14-26(28)32(40-34)30-20(2)42-44(36(30)46)22-10-8-12-24(18-22)52(38,49)50/h3-18,39-42H,1-2H2,(H2,37,47,48)(H2,38,49,50)
InChIKeyFPLIDVRNPLKABS-UHFFFAOYSA-N
MW732.80 g/mol
LogP1.58
Rot. Bonds4

About 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide

3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide (PubChem CID 91063418) has the molecular formula C36H28N8O6S2 and a molecular weight of 732.80 g/mol. Its IUPAC name is 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide
PubChem CID91063418
Molecular FormulaC36H28N8O6S2
Molecular Weight732.80 g/mol
Exact Mass732.16
IUPAC Name3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2cccc(S(N)(=O)=O)c2)c(=O)c1=c1[nH]c(=c2[nH]c(=c3c(=C)[nH]n(-c4cccc(S(N)(=O)=O)c4)c3=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H28N8O6S2/c1-19-29(35(45)43(41-19)21-9-7-11-23(17-21)51(37,47)48)31-25-13-3-5-15-27(25)33(39-31)34-28-16-6-4-14-26(28)32(40-34)30-20(2)42-44(36(30)46)22-10-8-12-24(18-22)52(38,49)50/h3-18,39-42H,1-2H2,(H2,37,47,48)(H2,38,49,50)
InChIKeyFPLIDVRNPLKABS-UHFFFAOYSA-N
XLogP1.58
TPSA227.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide (CID 91063418) is 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide is C=c1[nH]n(-c2cccc(S(N)(=O)=O)c2)c(=O)c1=c1[nH]c(=c2[nH]c(=c3c(=C)[nH]n(-c4cccc(S(N)(=O)=O)c4)c3=O)c3ccccc23)c2ccccc12.
What is the InChIKey of 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The InChIKey is FPLIDVRNPLKABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N8O6S2/c1-19-29(35(45)43(41-19)21-9-7-11-23(17-21)51(37,47)48)31-25-13-3-5-15-27(25)33(39-31)34-28-16-6-4-14-26(28)32(40-34)30-20(2)42-44(36(30)46)22-10-8-12-24(18-22)52(38,49)50/h3-18,39-42H,1-2H2,(H2,37,47,48)(H2,38,49,50).
What are the key properties of 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide?
3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide has a molecular weight of 732.80 g/mol, XLogP of 1.58, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylidene-4-[3-[3-[3-methylidene-5-oxo-1-(3-sulfamoylphenyl)pyrazolidin-4-ylidene]isoindol-1-ylidene]isoindol-1-ylidene]-5-oxopyrazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 91063418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).