1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C25H21N5O2S — CID 6890562

IUPAC1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1C
InChIInChI=1S/C25H21N5O2S/c1-16-12-13-19(14-17(16)2)33(31,32)23-22-25(29-21-11-7-6-10-20(21)28-22)30(24(23)26)27-15-18-8-4-3-5-9-18/h3-15H,26H2,1-2H3/b27-15+
InChIKeyRMRJUPKDRSWEGX-JFLMPSFJSA-N
MW455.54 g/mol
LogP4.50
Rot. Bonds4

About 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6890562) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6890562
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1C
InChIInChI=1S/C25H21N5O2S/c1-16-12-13-19(14-17(16)2)33(31,32)23-22-25(29-21-11-7-6-10-20(21)28-22)30(24(23)26)27-15-18-8-4-3-5-9-18/h3-15H,26H2,1-2H3/b27-15+
InChIKeyRMRJUPKDRSWEGX-JFLMPSFJSA-N
XLogP4.50
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 6890562) is 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1C.
What is the InChIKey of 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is RMRJUPKDRSWEGX-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16-12-13-19(14-17(16)2)33(31,32)23-22-25(29-21-11-7-6-10-20(21)28-22)30(24(23)26)27-15-18-8-4-3-5-9-18/h3-15H,26H2,1-2H3/b27-15+.
What are the key properties of 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 455.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6890562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).