2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H15BrFNO4S — CID 116527379

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO4S/c14-8-5-6-12(10(15)7-8)21(19,20)16-11-4-2-1-3-9(11)13(17)18/h5-7,9,11,16H,1-4H2,(H,17,18)
InChIKeyOQVHVWGCLLGRRJ-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.51
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 116527379) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID116527379
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO4S/c14-8-5-6-12(10(15)7-8)21(19,20)16-11-4-2-1-3-9(11)13(17)18/h5-7,9,11,16H,1-4H2,(H,17,18)
InChIKeyOQVHVWGCLLGRRJ-UHFFFAOYSA-N
XLogP2.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64818000
4-bromo-2-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 116527714
4-[(4-bromo-2-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 116527392
4-bromo-2-fluoro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 116528616
4-bromo-N-cyclooctyl-2-fluorobenzenesulfonamide
CID 116528049
4-bromo-2-fluoro-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116528571
2-[(5-fluoro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 64818376
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 64817397
3-fluoro-4-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 79187579
3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
CID 100631857
2-[(4-chlorophenyl)sulfonylamino]cycloheptane-1-carboxylic acid
CID 22019722
2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 71854613

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 116527379) is 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OQVHVWGCLLGRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c14-8-5-6-12(10(15)7-8)21(19,20)16-11-4-2-1-3-9(11)13(17)18/h5-7,9,11,16H,1-4H2,(H,17,18).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 380.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116527379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).