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

C25H21N5O3S — CID 6889921

IUPAC3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-16-6-5-7-17(14-16)15-27-30-24(26)23(34(31,32)19-12-10-18(33-2)11-13-19)22-25(30)29-21-9-4-3-8-20(21)28-22/h3-15H,26H2,1-2H3/b27-15+
InChIKeyHMGOQHHOIQXRPZ-JFLMPSFJSA-N
MW471.54 g/mol
LogP4.20
Rot. Bonds5

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

3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6889921) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6889921
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-16-6-5-7-17(14-16)15-27-30-24(26)23(34(31,32)19-12-10-18(33-2)11-13-19)22-25(30)29-21-9-4-3-8-20(21)28-22/h3-15H,26H2,1-2H3/b27-15+
InChIKeyHMGOQHHOIQXRPZ-JFLMPSFJSA-N
XLogP4.20
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (CID 6889921) is 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is HMGOQHHOIQXRPZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-16-6-5-7-17(14-16)15-27-30-24(26)23(34(31,32)19-12-10-18(33-2)11-13-19)22-25(30)29-21-9-4-3-8-20(21)28-22/h3-15H,26H2,1-2H3/b27-15+.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 471.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-1-[(E)-(3-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6889921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).