2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate

C25H19FN4O4S — CID 2003492

IUPAC2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate
SMILESNc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccccc1F
InChIInChI=1S/C25H19FN4O4S/c26-18-11-5-4-10-17(18)25(31)34-15-14-30-23(27)22(35(32,33)16-8-2-1-3-9-16)21-24(30)29-20-13-7-6-12-19(20)28-21/h1-13H,14-15,27H2
InChIKeyZJSSXDNWURLNOG-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.00
Rot. Bonds6

About 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate

2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate (PubChem CID 2003492) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate
PubChem CID2003492
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate
SMILESNc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccccc1F
InChIInChI=1S/C25H19FN4O4S/c26-18-11-5-4-10-17(18)25(31)34-15-14-30-23(27)22(35(32,33)16-8-2-1-3-9-16)21-24(30)29-20-13-7-6-12-19(20)28-21/h1-13H,14-15,27H2
InChIKeyZJSSXDNWURLNOG-UHFFFAOYSA-N
XLogP4.00
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-(benzenesulfonamido)-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2334194
1-Butyl-2-(toluene-4-sulfonylamino)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid ethyl ester
CID 1929813
2-Benzenesulfonylamino-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid ethyl ester
CID 3286543
Benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3844247
ethyl 2-{[(4-fluorophenyl)sulfonyl]amino}-1-pentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1914430
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-fluorobenzamide
CID 46835114
N-(1-Butyl-3-(phenylsulfonyl)-1H-pyrrolo(2,3-B)quinoxalin-2-YL)benzamide
CID 1908349
ethyl 1-pentyl-2-[(phenylsulfonyl)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1930027
pentyl 2-(4-fluorophenylsulfonamido)-1-phenethyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1622901
benzyl 2-amino-1-(4-fluorobenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1891650
ethyl 2-amino-1-(2-{[(2-fluorophenyl)carbonyl]oxy}ethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1909969
ethyl 2-amino-1-(2-{[(4-fluorophenyl)carbonyl]oxy}ethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1921449

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate?
The IUPAC name of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate (CID 2003492) is 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate.
What is the SMILES notation for 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate?
The canonical SMILES for 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate is Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccccc1F.
What is the InChIKey of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate?
The InChIKey is ZJSSXDNWURLNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c26-18-11-5-4-10-17(18)25(31)34-15-14-30-23(27)22(35(32,33)16-8-2-1-3-9-16)21-24(30)29-20-13-7-6-12-19(20)28-21/h1-13H,14-15,27H2.
What are the key properties of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate?
2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate has a molecular weight of 490.52 g/mol, XLogP of 4.00, 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-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 2-fluorobenzoate is sourced from PubChem (CID 2003492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).