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

C23H18N6O2S — CID 6890691

IUPAC3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C23H18N6O2S/c1-15-6-4-8-17(12-15)32(30,31)21-20-23(28-19-10-3-2-9-18(19)27-20)29(22(21)24)26-14-16-7-5-11-25-13-16/h2-14H,24H2,1H3/b26-14+
InChIKeyBQBUSGQYLDUXNV-VULFUBBASA-N
MW442.50 g/mol
LogP3.59
Rot. Bonds4

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

3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6890691) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6890691
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C23H18N6O2S/c1-15-6-4-8-17(12-15)32(30,31)21-20-23(28-19-10-3-2-9-18(19)27-20)29(22(21)24)26-14-16-7-5-11-25-13-16/h2-14H,24H2,1H3/b26-14+
InChIKeyBQBUSGQYLDUXNV-VULFUBBASA-N
XLogP3.59
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.59
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 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine (CID 6890691) is 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is BQBUSGQYLDUXNV-VULFUBBASA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-15-6-4-8-17(12-15)32(30,31)21-20-23(28-19-10-3-2-9-18(19)27-20)29(22(21)24)26-14-16-7-5-11-25-13-16/h2-14H,24H2,1H3/b26-14+.
What are the key properties of 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine?
3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 442.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfonyl-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6890691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).