1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C25H20N4O5S — CID 2009206

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C25H20N4O5S/c1-32-16-7-9-17(10-8-16)35(30,31)23-22-25(28-19-5-3-2-4-18(19)27-22)29(24(23)26)13-15-6-11-20-21(12-15)34-14-33-20/h2-12H,13-14,26H2,1H3
InChIKeyQHXNSQXLFKFISF-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.79
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2009206) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2009206
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C25H20N4O5S/c1-32-16-7-9-17(10-8-16)35(30,31)23-22-25(28-19-5-3-2-4-18(19)27-22)29(24(23)26)13-15-6-11-20-21(12-15)34-14-33-20/h2-12H,13-14,26H2,1H3
InChIKeyQHXNSQXLFKFISF-UHFFFAOYSA-N
XLogP3.79
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 2009206) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is QHXNSQXLFKFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-32-16-7-9-17(10-8-16)35(30,31)23-22-25(28-19-5-3-2-4-18(19)27-22)29(24(23)26)13-15-6-11-20-21(12-15)34-14-33-20/h2-12H,13-14,26H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 488.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2009206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).