4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate

C19H12BrN4O4S2- — CID 7042041

IUPAC4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
SMILESO=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C19H13BrN4O4S2/c20-15-9-10-16(29-15)30(27,28)24-18-17(22-13-3-1-2-4-14(13)23-18)21-12-7-5-11(6-8-12)19(25)26/h1-10H,(H,21,22)(H,23,24)(H,25,26)/p-1
InChIKeyWWVHTSONQPQPEE-UHFFFAOYSA-M
MW504.37 g/mol
LogP3.36
Rot. Bonds6

About 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate

4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate (PubChem CID 7042041) has the molecular formula C19H12BrN4O4S2- and a molecular weight of 504.37 g/mol. Its IUPAC name is 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
PubChem CID7042041
Molecular FormulaC19H12BrN4O4S2-
Molecular Weight504.37 g/mol
Exact Mass502.95
IUPAC Name4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
SMILESO=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C19H13BrN4O4S2/c20-15-9-10-16(29-15)30(27,28)24-18-17(22-13-3-1-2-4-14(13)23-18)21-12-7-5-11(6-8-12)19(25)26/h1-10H,(H,21,22)(H,23,24)(H,25,26)/p-1
InChIKeyWWVHTSONQPQPEE-UHFFFAOYSA-M
XLogP3.36
TPSA124.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate with MolForge

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Related Compounds

N-(3-anilinoquinoxalin-2-yl)-5-bromothiophene-2-sulfonamide
CID 2444391
5-bromo-N-[3-(4-sulfamoylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444083
5-bromo-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2443953
5-chloro-N-[3-(4-hydroxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444182
5-bromo-N-[3-(2-ethoxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444026
4-[[3-[(4-aminophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
CID 143628844
5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide
CID 5222632
N-[3-(4-hydroxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2310368
N-[3-(4-bromoanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1383319
5-bromo-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2329991
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
4-[4-[[3-(benzenesulfonamido)quinoxalin-2-yl]amino]phenyl]-4-oxobutanoic acid
CID 58274233

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The IUPAC name of 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate (CID 7042041) is 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate.
What is the SMILES notation for 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The canonical SMILES for 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate is O=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The InChIKey is WWVHTSONQPQPEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13BrN4O4S2/c20-15-9-10-16(29-15)30(27,28)24-18-17(22-13-3-1-2-4-14(13)23-18)21-12-7-5-11(6-8-12)19(25)26/h1-10H,(H,21,22)(H,23,24)(H,25,26)/p-1.
What are the key properties of 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate has a molecular weight of 504.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-bromothiophen-2-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate is sourced from PubChem (CID 7042041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).