1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C22H17N5O3S — CID 6890185

IUPAC1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C22H17N5O3S/c1-14-6-4-8-16(12-14)31(28,29)20-19-22(26-18-10-3-2-9-17(18)25-19)27(21(20)23)24-13-15-7-5-11-30-15/h2-13H,23H2,1H3/b24-13+
InChIKeyVWJXCHFLNCRZML-ZMOGYAJESA-N
MW431.48 g/mol
LogP3.78
Rot. Bonds4

About 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6890185) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6890185
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C22H17N5O3S/c1-14-6-4-8-16(12-14)31(28,29)20-19-22(26-18-10-3-2-9-17(18)25-19)27(21(20)23)24-13-15-7-5-11-30-15/h2-13H,23H2,1H3/b24-13+
InChIKeyVWJXCHFLNCRZML-ZMOGYAJESA-N
XLogP3.78
TPSA116.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.78
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-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 6890185) is 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1.
What is the InChIKey of 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is VWJXCHFLNCRZML-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-14-6-4-8-16(12-14)31(28,29)20-19-22(26-18-10-3-2-9-17(18)25-19)27(21(20)23)24-13-15-7-5-11-30-15/h2-13H,23H2,1H3/b24-13+.
What are the key properties of 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 431.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6890185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).