N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide

C22H20N6O4S — CID 2309928

IUPACN-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H20N6O4S/c1-27(2)17-7-5-6-15(14-17)23-21-22(25-20-9-4-3-8-19(20)24-21)26-33(31,32)18-12-10-16(11-13-18)28(29)30/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyIWDRQGQJOXKEDP-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.15
Rot. Bonds7

About N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide

N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 2309928) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
PubChem CID2309928
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC NameN-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H20N6O4S/c1-27(2)17-7-5-6-15(14-17)23-21-22(25-20-9-4-3-8-19(20)24-21)26-33(31,32)18-12-10-16(11-13-18)28(29)30/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyIWDRQGQJOXKEDP-UHFFFAOYSA-N
XLogP4.15
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide (CID 2309928) is N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide is CN(C)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is IWDRQGQJOXKEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-27(2)17-7-5-6-15(14-17)23-21-22(25-20-9-4-3-8-19(20)24-21)26-33(31,32)18-12-10-16(11-13-18)28(29)30/h3-14H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide?
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 464.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2309928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).