methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate

C23H23N3O4S — CID 18962334

IUPACmethyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
SMILESCOS(=O)(=O)CCOCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C23H23N3O4S/c1-29-31(27,28)11-10-30-15-16-12-17(24)14-18(13-16)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-9,12-14H,10-11,15,24H2,1H3,(H,25,26)
InChIKeyUECAZGONYVSMPI-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.21
Rot. Bonds8

About methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate

methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate (PubChem CID 18962334) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
PubChem CID18962334
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
SMILESCOS(=O)(=O)CCOCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C23H23N3O4S/c1-29-31(27,28)11-10-30-15-16-12-17(24)14-18(13-16)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-9,12-14H,10-11,15,24H2,1H3,(H,25,26)
InChIKeyUECAZGONYVSMPI-UHFFFAOYSA-N
XLogP4.21
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate?
The IUPAC name of methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate (CID 18962334) is methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate.
What is the SMILES notation for methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate?
The canonical SMILES for methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate is COS(=O)(=O)CCOCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate?
The InChIKey is UECAZGONYVSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-31(27,28)11-10-30-15-16-12-17(24)14-18(13-16)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-9,12-14H,10-11,15,24H2,1H3,(H,25,26).
What are the key properties of methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate?
methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate has a molecular weight of 437.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate is sourced from PubChem (CID 18962334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).