3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid

C17H16N4O4S — CID 108885439

IUPAC3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
SMILESCc1nc2ccc(NC(=O)Nc3cccc(S(=O)(=O)O)c3)cc2nc1C
InChIInChI=1S/C17H16N4O4S/c1-10-11(2)19-16-9-13(6-7-15(16)18-10)21-17(22)20-12-4-3-5-14(8-12)26(23,24)25/h3-9H,1-2H3,(H2,20,21,22)(H,23,24,25)
InChIKeyYUQANKFDGIHXJC-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.14
Rot. Bonds3

About 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid

3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid (PubChem CID 108885439) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
PubChem CID108885439
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
SMILESCc1nc2ccc(NC(=O)Nc3cccc(S(=O)(=O)O)c3)cc2nc1C
InChIInChI=1S/C17H16N4O4S/c1-10-11(2)19-16-9-13(6-7-15(16)18-10)21-17(22)20-12-4-3-5-14(8-12)26(23,24)25/h3-9H,1-2H3,(H2,20,21,22)(H,23,24,25)
InChIKeyYUQANKFDGIHXJC-UHFFFAOYSA-N
XLogP3.14
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)phenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885626
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(2,4-dimethylphenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885528
3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108907176
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
CID 87937963
CID 87937963
3-(furan-2-ylcarbamoylamino)benzenesulfonic acid
CID 108868322
1-[2-(3-chlorophenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885740
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea
CID 108885753
1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885532

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid (CID 108885439) is 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid is Cc1nc2ccc(NC(=O)Nc3cccc(S(=O)(=O)O)c3)cc2nc1C.
What is the InChIKey of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid?
The InChIKey is YUQANKFDGIHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10-11(2)19-16-9-13(6-7-15(16)18-10)21-17(22)20-12-4-3-5-14(8-12)26(23,24)25/h3-9H,1-2H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid?
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid has a molecular weight of 372.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108885439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).