4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide

C35H38N4O4S — CID 53386867

IUPAC4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C35H38N4O4S/c1-5-37(6-2)25-15-19-30-32(21-25)43-33-22-26(38(7-3)8-4)16-20-31(33)35(30)29-12-10-9-11-28(29)34(40)39(35)23-24-13-17-27(18-14-24)44(36,41)42/h9-22H,5-8,23H2,1-4H3,(H2,36,41,42)
InChIKeyASDLWBSDLJPGLD-UHFFFAOYSA-N
MW610.78 g/mol
LogP6.08
Rot. Bonds9

About 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide

4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide (PubChem CID 53386867) has the molecular formula C35H38N4O4S and a molecular weight of 610.78 g/mol. Its IUPAC name is 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide
PubChem CID53386867
Molecular FormulaC35H38N4O4S
Molecular Weight610.78 g/mol
Exact Mass610.26
IUPAC Name4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C35H38N4O4S/c1-5-37(6-2)25-15-19-30-32(21-25)43-33-22-26(38(7-3)8-4)16-20-31(33)35(30)29-12-10-9-11-28(29)34(40)39(35)23-24-13-17-27(18-14-24)44(36,41)42/h9-22H,5-8,23H2,1-4H3,(H2,36,41,42)
InChIKeyASDLWBSDLJPGLD-UHFFFAOYSA-N
XLogP6.08
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide (CID 53386867) is 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide?
The InChIKey is ASDLWBSDLJPGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4S/c1-5-37(6-2)25-15-19-30-32(21-25)43-33-22-26(38(7-3)8-4)16-20-31(33)35(30)29-12-10-9-11-28(29)34(40)39(35)23-24-13-17-27(18-14-24)44(36,41)42/h9-22H,5-8,23H2,1-4H3,(H2,36,41,42).
What are the key properties of 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide?
4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide has a molecular weight of 610.78 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53386867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).