7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline

C23H23BrN4O2S — CID 46259518

IUPAC7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4cc(Br)ccc4n4cccc34)CC2)cc1C
InChIInChI=1S/C23H23BrN4O2S/c1-16-5-7-19(14-17(16)2)31(29,30)27-12-10-26(11-13-27)23-22-4-3-9-28(22)21-8-6-18(24)15-20(21)25-23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyWKYRJOZQBQATRE-UHFFFAOYSA-N
MW499.43 g/mol
LogP4.38
Rot. Bonds3

About 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline

7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline (PubChem CID 46259518) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline
PubChem CID46259518
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC Name7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4cc(Br)ccc4n4cccc34)CC2)cc1C
InChIInChI=1S/C23H23BrN4O2S/c1-16-5-7-19(14-17(16)2)31(29,30)27-12-10-26(11-13-27)23-22-4-3-9-28(22)21-8-6-18(24)15-20(21)25-23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyWKYRJOZQBQATRE-UHFFFAOYSA-N
XLogP4.38
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259642
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259582
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 50805150
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 50805266
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50805222
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline
CID 110420550
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline (CID 46259518) is 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline is Cc1ccc(S(=O)(=O)N2CCN(c3nc4cc(Br)ccc4n4cccc34)CC2)cc1C.
What is the InChIKey of 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline?
The InChIKey is WKYRJOZQBQATRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-16-5-7-19(14-17(16)2)31(29,30)27-12-10-26(11-13-27)23-22-4-3-9-28(22)21-8-6-18(24)15-20(21)25-23/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline?
7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline has a molecular weight of 499.43 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 46259518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).