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

C36H40N4O4S — CID 53386868

IUPAC4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C36H40N4O4S/c1-5-38(6-2)26-15-19-31-33(23-26)44-34-24-27(39(7-3)8-4)16-20-32(34)36(31)30-12-10-9-11-29(30)35(41)40(36)22-21-25-13-17-28(18-14-25)45(37,42)43/h9-20,23-24H,5-8,21-22H2,1-4H3,(H2,37,42,43)
InChIKeyAXVQXDKRGPCGGE-UHFFFAOYSA-N
MW624.81 g/mol
LogP6.12
Rot. Bonds10

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

4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide (PubChem CID 53386868) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
PubChem CID53386868
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Name4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C36H40N4O4S/c1-5-38(6-2)26-15-19-31-33(23-26)44-34-24-27(39(7-3)8-4)16-20-32(34)36(31)30-12-10-9-11-29(30)35(41)40(36)22-21-25-13-17-28(18-14-25)45(37,42)43/h9-20,23-24H,5-8,21-22H2,1-4H3,(H2,37,42,43)
InChIKeyAXVQXDKRGPCGGE-UHFFFAOYSA-N
XLogP6.12
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 56.12
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-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide (CID 53386868) is 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide?
The InChIKey is AXVQXDKRGPCGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-5-38(6-2)26-15-19-31-33(23-26)44-34-24-27(39(7-3)8-4)16-20-32(34)36(31)30-12-10-9-11-29(30)35(41)40(36)22-21-25-13-17-28(18-14-25)45(37,42)43/h9-20,23-24H,5-8,21-22H2,1-4H3,(H2,37,42,43).
What are the key properties of 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide?
4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide has a molecular weight of 624.81 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53386868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).