1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C26H23N5O3S — CID 2005071

IUPAC1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCCOc1ccc(C=Nn2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H23N5O3S/c1-3-34-19-13-11-18(12-14-19)16-28-31-25(27)24(35(32,33)20-8-6-7-17(2)15-20)23-26(31)30-22-10-5-4-9-21(22)29-23/h4-16H,3,27H2,1-2H3
InChIKeyXJKSSWBGJUDRLJ-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.59
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2005071) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2005071
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCCOc1ccc(C=Nn2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H23N5O3S/c1-3-34-19-13-11-18(12-14-19)16-28-31-25(27)24(35(32,33)20-8-6-7-17(2)15-20)23-26(31)30-22-10-5-4-9-21(22)29-23/h4-16H,3,27H2,1-2H3
InChIKeyXJKSSWBGJUDRLJ-UHFFFAOYSA-N
XLogP4.59
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.59
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 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 2005071) is 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is CCOc1ccc(C=Nn2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is XJKSSWBGJUDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-3-34-19-13-11-18(12-14-19)16-28-31-25(27)24(35(32,33)20-8-6-7-17(2)15-20)23-26(31)30-22-10-5-4-9-21(22)29-23/h4-16H,3,27H2,1-2H3.
What are the key properties of 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 485.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2005071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).