3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine

C20H15BrN4O2S — CID 56673748

IUPAC3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H15BrN4O2S/c21-13-8-10-16(11-9-13)28(26,27)20-19(23-15-5-3-4-14(22)12-15)24-17-6-1-2-7-18(17)25-20/h1-12H,22H2,(H,23,24)
InChIKeySUUXVMGZKGMZSA-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.55
Rot. Bonds4

About 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine

3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine (PubChem CID 56673748) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
PubChem CID56673748
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H15BrN4O2S/c21-13-8-10-16(11-9-13)28(26,27)20-19(23-15-5-3-4-14(22)12-15)24-17-6-1-2-7-18(17)25-20/h1-12H,22H2,(H,23,24)
InChIKeySUUXVMGZKGMZSA-UHFFFAOYSA-N
XLogP4.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine (CID 56673748) is 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine is Nc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The InChIKey is SUUXVMGZKGMZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c21-13-8-10-16(11-9-13)28(26,27)20-19(23-15-5-3-4-14(22)12-15)24-17-6-1-2-7-18(17)25-20/h1-12H,22H2,(H,23,24).
What are the key properties of 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine has a molecular weight of 455.34 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 56673748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).