3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C11H11ClF3NO4S — CID 43240869

IUPAC3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3NO4S/c1-6(4-10(17)18)16-21(19,20)9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyQHRTVFLCEPZUOY-UHFFFAOYSA-N
MW345.73 g/mol
LogP2.50
Rot. Bonds5

About 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 43240869) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID43240869
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3NO4S/c1-6(4-10(17)18)16-21(19,20)9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyQHRTVFLCEPZUOY-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78785998
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 8802505
2-chloro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 2412388
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3856640
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
CID 43242416
N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
CID 166259120
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
2-chloro-N-(1-cyclohexylethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 3311116
1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea
CID 90007957

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 43240869) is 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is QHRTVFLCEPZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-6(4-10(17)18)16-21(19,20)9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5-6,16H,4H2,1H3,(H,17,18).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 345.73 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 43240869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).