3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine

C20H15N5O4S — CID 159879879

IUPAC3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Cc2nc3ccccc3nc2Nc2cccnc2)c1
InChIInChI=1S/C20H15N5O4S/c26-25(27)15-6-3-7-16(11-15)30(28,29)13-19-20(22-14-5-4-10-21-12-14)24-18-9-2-1-8-17(18)23-19/h1-12H,13H2,(H,22,24)
InChIKeyNTJVUNDWLUZKHL-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.65
Rot. Bonds6

About 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine

3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine (PubChem CID 159879879) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine
PubChem CID159879879
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Cc2nc3ccccc3nc2Nc2cccnc2)c1
InChIInChI=1S/C20H15N5O4S/c26-25(27)15-6-3-7-16(11-15)30(28,29)13-19-20(22-14-5-4-10-21-12-14)24-18-9-2-1-8-17(18)23-19/h1-12H,13H2,(H,22,24)
InChIKeyNTJVUNDWLUZKHL-UHFFFAOYSA-N
XLogP3.65
TPSA127.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine?
The IUPAC name of 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine (CID 159879879) is 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine?
The canonical SMILES for 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine is O=[N+]([O-])c1cccc(S(=O)(=O)Cc2nc3ccccc3nc2Nc2cccnc2)c1.
What is the InChIKey of 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine?
The InChIKey is NTJVUNDWLUZKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-25(27)15-6-3-7-16(11-15)30(28,29)13-19-20(22-14-5-4-10-21-12-14)24-18-9-2-1-8-17(18)23-19/h1-12H,13H2,(H,22,24).
What are the key properties of 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine?
3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine has a molecular weight of 421.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine is sourced from PubChem (CID 159879879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).