2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid

C12H13ClFNO4S — CID 166333150

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1S(=O)(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO4S/c13-9-2-1-3-10(14)8(9)6-15-20(18,19)11-5-4-7(11)12(16)17/h1-3,7,11,15H,4-6H2,(H,16,17)
InChIKeyPVXHBLFFSHVNBM-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.76
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid (PubChem CID 166333150) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid
PubChem CID166333150
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1S(=O)(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO4S/c13-9-2-1-3-10(14)8(9)6-15-20(18,19)11-5-4-7(11)12(16)17/h1-3,7,11,15H,4-6H2,(H,16,17)
InChIKeyPVXHBLFFSHVNBM-UHFFFAOYSA-N
XLogP1.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
(2S,3R)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methyloxolane-3-sulfonamide
CID 99857529
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66222666
N-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyacetamide
CID 82127264
8-chloro-N-[(2-chloro-6-fluorophenyl)methyl]naphthalene-1-sulfonamide
CID 3840065
N-(4-chlorocyclohexyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 114297195
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
CID 171912650
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-oxoacetic acid
CID 2780091

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid (CID 166333150) is 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1S(=O)(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is PVXHBLFFSHVNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c13-9-2-1-3-10(14)8(9)6-15-20(18,19)11-5-4-7(11)12(16)17/h1-3,7,11,15H,4-6H2,(H,16,17).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166333150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).