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

C34H36N4O4S — CID 53386724

IUPAC4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C34H36N4O4S/c1-5-36(6-2)24-15-19-29-31(21-24)42-32-22-25(37(7-3)8-4)16-20-30(32)34(29)28-12-10-9-11-27(28)33(39)38(34)23-13-17-26(18-14-23)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
InChIKeyUDDMXLGFVDCGOV-UHFFFAOYSA-N
MW596.75 g/mol
LogP6.08
Rot. Bonds8

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

4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide (PubChem CID 53386724) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide
PubChem CID53386724
Molecular FormulaC34H36N4O4S
Molecular Weight596.75 g/mol
Exact Mass596.25
IUPAC Name4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C34H36N4O4S/c1-5-36(6-2)24-15-19-29-31(21-24)42-32-22-25(37(7-3)8-4)16-20-30(32)34(29)28-12-10-9-11-27(28)33(39)38(34)23-13-17-26(18-14-23)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
InChIKeyUDDMXLGFVDCGOV-UHFFFAOYSA-N
XLogP6.08
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]benzenesulfonamide?
The IUPAC name of 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide (CID 53386724) is 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide?
The InChIKey is UDDMXLGFVDCGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-5-36(6-2)24-15-19-29-31(21-24)42-32-22-25(37(7-3)8-4)16-20-30(32)34(29)28-12-10-9-11-27(28)33(39)38(34)23-13-17-26(18-14-23)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41).
What are the key properties of 4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide?
4-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzenesulfonamide has a molecular weight of 596.75 g/mol, XLogP of 6.08, 8 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]benzenesulfonamide is sourced from PubChem (CID 53386724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).