6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H20N4O5S — CID 2933220

IUPAC6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C22H20N4O5S/c27-21(16-5-1-2-6-17(16)22(28)29)24-14-9-11-15(12-10-14)32(30,31)26-20-13-23-18-7-3-4-8-19(18)25-20/h1-4,7-13,16-17H,5-6H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyBQYYUPAFHCWLTA-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.04
Rot. Bonds6

About 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2933220) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2933220
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C22H20N4O5S/c27-21(16-5-1-2-6-17(16)22(28)29)24-14-9-11-15(12-10-14)32(30,31)26-20-13-23-18-7-3-4-8-19(18)25-20/h1-4,7-13,16-17H,5-6H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyBQYYUPAFHCWLTA-UHFFFAOYSA-N
XLogP3.04
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

5-oxo-5-[4-(quinoxalin-2-ylsulfamoyl)anilino]pentanoic acid
CID 22776249
(1R,6R)-6-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28976910
6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42889557
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
CID 25039561
N'-(4-chlorophenyl)sulfonyl-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzenecarboximidamide
CID 2355217
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide
CID 17385385
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42935051
3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 2396638
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2933220) is 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1.
What is the InChIKey of 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BQYYUPAFHCWLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c27-21(16-5-1-2-6-17(16)22(28)29)24-14-9-11-15(12-10-14)32(30,31)26-20-13-23-18-7-3-4-8-19(18)25-20/h1-4,7-13,16-17H,5-6H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2933220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).