3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine

C21H13BrF3N3O2S — CID 56666796

IUPAC3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13BrF3N3O2S/c22-14-7-11-16(12-8-14)31(29,30)20-19(27-17-3-1-2-4-18(17)28-20)26-15-9-5-13(6-10-15)21(23,24)25/h1-12H,(H,26,27)
InChIKeyUVNSRWGJFZMRKW-UHFFFAOYSA-N
MW508.32 g/mol
LogP5.99
Rot. Bonds4

About 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine

3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine (PubChem CID 56666796) has the molecular formula C21H13BrF3N3O2S and a molecular weight of 508.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
PubChem CID56666796
Molecular FormulaC21H13BrF3N3O2S
Molecular Weight508.32 g/mol
Exact Mass506.99
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13BrF3N3O2S/c22-14-7-11-16(12-8-14)31(29,30)20-19(27-17-3-1-2-4-18(17)28-20)26-15-9-5-13(6-10-15)21(23,24)25/h1-12H,(H,26,27)
InChIKeyUVNSRWGJFZMRKW-UHFFFAOYSA-N
XLogP5.99
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56663384
3-(benzenesulfonyl)-N-phenylquinoxalin-2-amine
CID 56670219
3-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56670250
3-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56670252
4-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
CID 56673747
3-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)quinoxalin-2-amine
CID 56680381
3-(4-bromophenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56683748
4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
CID 56659917
N-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylquinoxalin-2-amine
CID 56663386
3-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)quinoxalin-2-amine
CID 56666795
3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
CID 56666817
4-N-[3-(4-fluorophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
CID 56680382

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine (CID 56666796) is 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine is O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
The InChIKey is UVNSRWGJFZMRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N3O2S/c22-14-7-11-16(12-8-14)31(29,30)20-19(27-17-3-1-2-4-18(17)28-20)26-15-9-5-13(6-10-15)21(23,24)25/h1-12H,(H,26,27).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine has a molecular weight of 508.32 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine is sourced from PubChem (CID 56666796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).