N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide

C23H20N4O5S — CID 2013546

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20N4O5S/c1-30-16-7-9-17(10-8-16)33(28,29)27-23-22(25-18-4-2-3-5-19(18)26-23)24-13-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyVVTXECFDYGXGOR-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.78
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide

N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 2013546) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
PubChem CID2013546
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20N4O5S/c1-30-16-7-9-17(10-8-16)33(28,29)27-23-22(25-18-4-2-3-5-19(18)26-23)24-13-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyVVTXECFDYGXGOR-UHFFFAOYSA-N
XLogP3.78
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide (CID 2013546) is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is VVTXECFDYGXGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-30-16-7-9-17(10-8-16)33(28,29)27-23-22(25-18-4-2-3-5-19(18)26-23)24-13-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 464.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2013546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).