N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide

C22H17BrN4O4S — CID 4083209

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN4O4S/c23-15-6-8-16(9-7-15)32(28,29)27-22-21(25-17-3-1-2-4-18(17)26-22)24-12-14-5-10-19-20(11-14)31-13-30-19/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyPLPVASJGUXKJPU-UHFFFAOYSA-N
MW513.37 g/mol
LogP4.53
Rot. Bonds6

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

N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide (PubChem CID 4083209) has the molecular formula C22H17BrN4O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
PubChem CID4083209
Molecular FormulaC22H17BrN4O4S
Molecular Weight513.37 g/mol
Exact Mass512.02
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN4O4S/c23-15-6-8-16(9-7-15)32(28,29)27-22-21(25-17-3-1-2-4-18(17)26-22)24-12-14-5-10-19-20(11-14)31-13-30-19/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyPLPVASJGUXKJPU-UHFFFAOYSA-N
XLogP4.53
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1385919
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
CID 33286552
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide
CID 2329982
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
4-[[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]methyl]benzoic acid
CID 20873702
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-bromo-N-[3-(2,4-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25046088
N-[3-(naphthalen-1-ylamino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398648
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
CID 58373548

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide (CID 4083209) is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide?
The InChIKey is PLPVASJGUXKJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O4S/c23-15-6-8-16(9-7-15)32(28,29)27-22-21(25-17-3-1-2-4-18(17)26-22)24-12-14-5-10-19-20(11-14)31-13-30-19/h1-11H,12-13H2,(H,24,25)(H,26,27).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide has a molecular weight of 513.37 g/mol, XLogP of 4.53, 6 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-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 4083209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).