2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol

C23H16ClN5O3S — CID 136736868

IUPAC2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
SMILESNc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C\c1ccccc1O
InChIInChI=1S/C23H16ClN5O3S/c24-15-9-11-16(12-10-15)33(31,32)21-20-23(28-18-7-3-2-6-17(18)27-20)29(22(21)25)26-13-14-5-1-4-8-19(14)30/h1-13,30H,25H2/b26-13-
InChIKeyDLZLLKBACJUCLE-ZMFRSBBQSA-N
MW477.93 g/mol
LogP4.24
Rot. Bonds4

About 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol

2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol (PubChem CID 136736868) has the molecular formula C23H16ClN5O3S and a molecular weight of 477.93 g/mol. Its IUPAC name is 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
PubChem CID136736868
Molecular FormulaC23H16ClN5O3S
Molecular Weight477.93 g/mol
Exact Mass477.07
IUPAC Name2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
SMILESNc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C\c1ccccc1O
InChIInChI=1S/C23H16ClN5O3S/c24-15-9-11-16(12-10-15)33(31,32)21-20-23(28-18-7-3-2-6-17(18)27-20)29(22(21)25)26-13-14-5-1-4-8-19(14)30/h1-13,30H,25H2/b26-13-
InChIKeyDLZLLKBACJUCLE-ZMFRSBBQSA-N
XLogP4.24
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol (CID 136736868) is 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol is Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C\c1ccccc1O.
What is the InChIKey of 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
The InChIKey is DLZLLKBACJUCLE-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H16ClN5O3S/c24-15-9-11-16(12-10-15)33(31,32)21-20-23(28-18-7-3-2-6-17(18)27-20)29(22(21)25)26-13-14-5-1-4-8-19(14)30/h1-13,30H,25H2/b26-13-.
What are the key properties of 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol has a molecular weight of 477.93 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 136736868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).