3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine

C25H21FN4O2S — CID 2017713

IUPAC3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESNc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1CCCc1ccccc1
InChIInChI=1S/C25H21FN4O2S/c26-18-12-14-19(15-13-18)33(31,32)23-22-25(29-21-11-5-4-10-20(21)28-22)30(24(23)27)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-15H,6,9,16,27H2
InChIKeyVZLQYBGSONCPBA-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.77
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine

3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2017713) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2017713
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESNc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1CCCc1ccccc1
InChIInChI=1S/C25H21FN4O2S/c26-18-12-14-19(15-13-18)33(31,32)23-22-25(29-21-11-5-4-10-20(21)28-22)30(24(23)27)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-15H,6,9,16,27H2
InChIKeyVZLQYBGSONCPBA-UHFFFAOYSA-N
XLogP4.77
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
1-Benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2021006
2-amino-1-[2-(4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
CID 853286
N-benzyl-N-methyl-N-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]amine
CID 2136426
2,4-Diaminopyrimidine-based antagonist, 7
CID 11846463
2,4-Diaminopyrimidine-based antagonist, 8a
CID 11846624
2,4-Diaminopyrimidine-based antagonist, 8b
CID 11846625
4-Azanyl-6-[[(1~{s})-1-[6-Fluoranyl-1-(3-Methylsulfonylphenyl)benzimidazol-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 58459197
1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1915791
3-(benzenesulfonyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 2136382
3-(Benzenesulfonyl)-N-(2-methylcyclohexyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559434
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
CID 20878431

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine (CID 2017713) is 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine is Nc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1CCCc1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is VZLQYBGSONCPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-18-12-14-19(15-13-18)33(31,32)23-22-25(29-21-11-5-4-10-20(21)28-22)30(24(23)27)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-15H,6,9,16,27H2.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine?
3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 460.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2017713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).