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

C26H20ClFN4O4S — CID 2410822

IUPAC3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate
SMILESNc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20ClFN4O4S/c27-17-8-12-19(13-9-17)37(34,35)23-22-25(31-21-5-2-1-4-20(21)30-22)32(24(23)29)14-3-15-36-26(33)16-6-10-18(28)11-7-16/h1-2,4-13H,3,14-15,29H2
InChIKeyNPDYUCBUEQQWMY-UHFFFAOYSA-N
MW538.99 g/mol
LogP5.04
Rot. Bonds7

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

3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate (PubChem CID 2410822) has the molecular formula C26H20ClFN4O4S and a molecular weight of 538.99 g/mol. Its IUPAC name is 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate
PubChem CID2410822
Molecular FormulaC26H20ClFN4O4S
Molecular Weight538.99 g/mol
Exact Mass538.09
IUPAC Name3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate
SMILESNc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20ClFN4O4S/c27-17-8-12-19(13-9-17)37(34,35)23-22-25(31-21-5-2-1-4-20(21)30-22)32(24(23)29)14-3-15-36-26(33)16-6-10-18(28)11-7-16/h1-2,4-13H,3,14-15,29H2
InChIKeyNPDYUCBUEQQWMY-UHFFFAOYSA-N
XLogP5.04
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
CID 2015903
3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine
CID 2007351
3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
CID 2017713
2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 4919795
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 2307717
1-benzyl-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 3982843
heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3437518
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570
hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3721919
heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4294624

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate?
The IUPAC name of 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate (CID 2410822) is 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate.
What is the SMILES notation for 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate?
The canonical SMILES for 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate is Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCCOC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate?
The InChIKey is NPDYUCBUEQQWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O4S/c27-17-8-12-19(13-9-17)37(34,35)23-22-25(31-21-5-2-1-4-20(21)30-22)32(24(23)29)14-3-15-36-26(33)16-6-10-18(28)11-7-16/h1-2,4-13H,3,14-15,29H2.
What are the key properties of 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate?
3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate has a molecular weight of 538.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 4-fluorobenzoate is sourced from PubChem (CID 2410822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).