3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine

C24H20N6O2S — CID 6890156

IUPAC3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C24H20N6O2S/c1-15-7-8-16(2)20(13-15)33(31,32)22-21-24(29-19-6-4-3-5-18(19)28-21)30(23(22)25)27-14-17-9-11-26-12-10-17/h3-14H,25H2,1-2H3/b27-14+
InChIKeyXDIAUUACKBFQAE-MZJWZYIUSA-N
MW456.53 g/mol
LogP3.89
Rot. Bonds4

About 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine

3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6890156) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6890156
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C24H20N6O2S/c1-15-7-8-16(2)20(13-15)33(31,32)22-21-24(29-19-6-4-3-5-18(19)28-21)30(23(22)25)27-14-17-9-11-26-12-10-17/h3-14H,25H2,1-2H3/b27-14+
InChIKeyXDIAUUACKBFQAE-MZJWZYIUSA-N
XLogP3.89
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
CID 1390612
3-(benzenesulfonyl)-1-(pyridin-4-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
CID 3744459
3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
CID 6890034
1-[(E)-benzylideneamino]-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 6890562
1-(benzylideneamino)-3-(3,4-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2031660
1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 6224562
3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
CID 6889921
3-(3-chlorophenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
CID 6889888
1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2005071
methyl 4-[(E)-[2-amino-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6890407
3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
CID 3751978
1-[(E)-(3-chlorophenyl)methylideneamino]-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 6890201

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (CID 6890156) is 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is XDIAUUACKBFQAE-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-15-7-8-16(2)20(13-15)33(31,32)22-21-24(29-19-6-4-3-5-18(19)28-21)30(23(22)25)27-14-17-9-11-26-12-10-17/h3-14H,25H2,1-2H3/b27-14+.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 456.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-1-[(E)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6890156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).