3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine

C26H23N5O2S — CID 6890034

IUPAC3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H23N5O2S/c1-16-8-11-19(12-9-16)15-28-31-25(27)24(34(32,33)20-13-10-17(2)18(3)14-20)23-26(31)30-22-7-5-4-6-21(22)29-23/h4-15H,27H2,1-3H3/b28-15+
InChIKeyYJOZXKFYIOZSTF-RWPZCVJISA-N
MW469.57 g/mol
LogP4.81
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine

3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6890034) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6890034
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H23N5O2S/c1-16-8-11-19(12-9-16)15-28-31-25(27)24(34(32,33)20-13-10-17(2)18(3)14-20)23-26(31)30-22-7-5-4-6-21(22)29-23/h4-15H,27H2,1-3H3/b28-15+
InChIKeyYJOZXKFYIOZSTF-RWPZCVJISA-N
XLogP4.81
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.81
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 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (CID 6890034) is 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is YJOZXKFYIOZSTF-RWPZCVJISA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-16-8-11-19(12-9-16)15-28-31-25(27)24(34(32,33)20-13-10-17(2)18(3)14-20)23-26(31)30-22-7-5-4-6-21(22)29-23/h4-15H,27H2,1-3H3/b28-15+.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 469.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-1-[(E)-(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6890034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).