N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide

C21H15FN4O4S — CID 1398360

IUPACN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C21H15FN4O4S/c22-13-5-8-15(9-6-13)31(27,28)26-21-20(24-16-3-1-2-4-17(16)25-21)23-14-7-10-18-19(11-14)30-12-29-18/h1-11H,12H2,(H,23,24)(H,25,26)
InChIKeyYSVYZZMJUNAQAV-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.04
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide

N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 1398360) has the molecular formula C21H15FN4O4S and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
PubChem CID1398360
Molecular FormulaC21H15FN4O4S
Molecular Weight438.44 g/mol
Exact Mass438.08
IUPAC NameN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C21H15FN4O4S/c22-13-5-8-15(9-6-13)31(27,28)26-21-20(24-16-3-1-2-4-17(16)25-21)23-14-7-10-18-19(11-14)30-12-29-18/h1-11H,12H2,(H,23,24)(H,25,26)
InChIKeyYSVYZZMJUNAQAV-UHFFFAOYSA-N
XLogP4.04
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide (CID 1398360) is N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is YSVYZZMJUNAQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4S/c22-13-5-8-15(9-6-13)31(27,28)26-21-20(24-16-3-1-2-4-17(16)25-21)23-14-7-10-18-19(11-14)30-12-29-18/h1-11H,12H2,(H,23,24)(H,25,26).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 438.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 1398360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).