2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate

C26H21FN4O4S — CID 2015903

IUPAC2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3ccc(F)cc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H21FN4O4S/c1-16-6-12-19(13-7-16)36(33,34)23-22-25(30-21-5-3-2-4-20(21)29-22)31(24(23)28)14-15-35-26(32)17-8-10-18(27)11-9-17/h2-13H,14-15,28H2,1H3
InChIKeyHMZPYNAZPNQKRX-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.30
Rot. Bonds6

About 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate

2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate (PubChem CID 2015903) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
PubChem CID2015903
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC Name2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3ccc(F)cc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H21FN4O4S/c1-16-6-12-19(13-7-16)36(33,34)23-22-25(30-21-5-3-2-4-20(21)29-22)31(24(23)28)14-15-35-26(32)17-8-10-18(27)11-9-17/h2-13H,14-15,28H2,1H3
InChIKeyHMZPYNAZPNQKRX-UHFFFAOYSA-N
XLogP4.30
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate (CID 2015903) is 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate is Cc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3ccc(F)cc3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate?
The InChIKey is HMZPYNAZPNQKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c1-16-6-12-19(13-7-16)36(33,34)23-22-25(30-21-5-3-2-4-20(21)29-22)31(24(23)28)14-15-35-26(32)17-8-10-18(27)11-9-17/h2-13H,14-15,28H2,1H3.
What are the key properties of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate?
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate has a molecular weight of 504.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 2015903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).