methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate

C26H21N5O4S — CID 6890407

IUPACmethyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H21N5O4S/c1-16-6-5-7-19(14-16)36(33,34)23-22-25(30-21-9-4-3-8-20(21)29-22)31(24(23)27)28-15-17-10-12-18(13-11-17)26(32)35-2/h3-15H,27H2,1-2H3/b28-15+
InChIKeyCCCSLPAGNOPGAM-RWPZCVJISA-N
MW499.55 g/mol
LogP3.98
Rot. Bonds5

About methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate

methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate (PubChem CID 6890407) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
PubChem CID6890407
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Namemethyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H21N5O4S/c1-16-6-5-7-19(14-16)36(33,34)23-22-25(30-21-9-4-3-8-20(21)29-22)31(24(23)27)28-15-17-10-12-18(13-11-17)26(32)35-2/h3-15H,27H2,1-2H3/b28-15+
InChIKeyCCCSLPAGNOPGAM-RWPZCVJISA-N
XLogP3.98
TPSA129.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate with MolForge

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Related Compounds

(E)-N1-(furan-2-ylmethylene)-3-(m-tolylsulfonyl)-1H-pyrrolo[2,3-b]quinoxaline-1,2-diamine
CID 6890185
(E)-3-((2,5-dimethylphenyl)sulfonyl)-N1-(furan-2-ylmethylene)-1H-pyrrolo[2,3-b]quinoxaline-1,2-diamine
CID 9568673
N-[2-Amino-3-(toluene-4-sulfonyl)-pyrrolo[2,3-b]quinoxalin-1-yl]-4-methyl-benzamide
CID 1990594
Methyl 4-[[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 1879468
2-(2-amino-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl)ethyl 4-fluorobenzoate
CID 1985009
2-(2-amino-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl)ethyl 2-fluorobenzoate
CID 2003492
2-{2-amino-3-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}ethyl 4-fluorobenzoate
CID 2015903
3-[2-Amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate
CID 2361247
3-[2-Amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate
CID 2410822
methyl 4-[(Z)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 5595114
methyl 4-[(E)-({2-amino-3-[(4-fluorobenzyl)carbamoyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}imino)methyl]benzoate
CID 6880900
1-(Furan-2-ylmethylideneamino)-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 663953

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate (CID 6890407) is methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The InChIKey is CCCSLPAGNOPGAM-RWPZCVJISA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-16-6-5-7-19(14-16)36(33,34)23-22-25(30-21-9-4-3-8-20(21)29-22)31(24(23)27)28-15-17-10-12-18(13-11-17)26(32)35-2/h3-15H,27H2,1-2H3/b28-15+.
What are the key properties of methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate has a molecular weight of 499.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 6890407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).