6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid

C15H17BrClNO4S — CID 68654803

IUPAC6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid
SMILESCCC1=C(C(=O)O)C(S(=O)(=O)Nc2ccc(Br)cc2Cl)CCC1
InChIInChI=1S/C15H17BrClNO4S/c1-2-9-4-3-5-13(14(9)15(19)20)23(21,22)18-12-7-6-10(16)8-11(12)17/h6-8,13,18H,2-5H2,1H3,(H,19,20)
InChIKeyAFWAOARBSZEKNS-UHFFFAOYSA-N
MW422.73 g/mol
LogP4.19
Rot. Bonds5

About 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid

6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid (PubChem CID 68654803) has the molecular formula C15H17BrClNO4S and a molecular weight of 422.73 g/mol. Its IUPAC name is 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid
PubChem CID68654803
Molecular FormulaC15H17BrClNO4S
Molecular Weight422.73 g/mol
Exact Mass420.98
IUPAC Name6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid
SMILESCCC1=C(C(=O)O)C(S(=O)(=O)Nc2ccc(Br)cc2Cl)CCC1
InChIInChI=1S/C15H17BrClNO4S/c1-2-9-4-3-5-13(14(9)15(19)20)23(21,22)18-12-7-6-10(16)8-11(12)17/h6-8,13,18H,2-5H2,1H3,(H,19,20)
InChIKeyAFWAOARBSZEKNS-UHFFFAOYSA-N
XLogP4.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.73
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid?
The IUPAC name of 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid (CID 68654803) is 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid is CCC1=C(C(=O)O)C(S(=O)(=O)Nc2ccc(Br)cc2Cl)CCC1.
What is the InChIKey of 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid?
The InChIKey is AFWAOARBSZEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO4S/c1-2-9-4-3-5-13(14(9)15(19)20)23(21,22)18-12-7-6-10(16)8-11(12)17/h6-8,13,18H,2-5H2,1H3,(H,19,20).
What are the key properties of 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid?
6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid has a molecular weight of 422.73 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2-chlorophenyl)sulfamoyl]-2-ethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 68654803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).