4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol

C23H16ClN5O4S — CID 135649200

IUPAC4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol
SMILESNc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H16ClN5O4S/c24-14-6-8-15(9-7-14)34(32,33)21-20-23(28-17-4-2-1-3-16(17)27-20)29(22(21)25)26-12-13-5-10-18(30)19(31)11-13/h1-12,30-31H,25H2/b26-12+
InChIKeyGDBVIJRJUXWVSP-RPPGKUMJSA-N
MW493.93 g/mol
LogP3.95
Rot. Bonds4

About 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol

4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135649200) has the molecular formula C23H16ClN5O4S and a molecular weight of 493.93 g/mol. Its IUPAC name is 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol
PubChem CID135649200
Molecular FormulaC23H16ClN5O4S
Molecular Weight493.93 g/mol
Exact Mass493.06
IUPAC Name4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol
SMILESNc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H16ClN5O4S/c24-14-6-8-15(9-7-14)34(32,33)21-20-23(28-17-4-2-1-3-16(17)27-20)29(22(21)25)26-12-13-5-10-18(30)19(31)11-13/h1-12,30-31H,25H2/b26-12+
InChIKeyGDBVIJRJUXWVSP-RPPGKUMJSA-N
XLogP3.95
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol (CID 135649200) is 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol is Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is GDBVIJRJUXWVSP-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H16ClN5O4S/c24-14-6-8-15(9-7-14)34(32,33)21-20-23(28-17-4-2-1-3-16(17)27-20)29(22(21)25)26-12-13-5-10-18(30)19(31)11-13/h1-12,30-31H,25H2/b26-12+.
What are the key properties of 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 493.93 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135649200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).