4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid

C11H13ClFNO4S — CID 43238114

IUPAC4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO4S/c1-14(6-2-3-11(15)16)19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXEMIBPWRFXZIHH-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.96
Rot. Bonds6

About 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid

4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 43238114) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
PubChem CID43238114
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Name4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO4S/c1-14(6-2-3-11(15)16)19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXEMIBPWRFXZIHH-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid (CID 43238114) is 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is XEMIBPWRFXZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-14(6-2-3-11(15)16)19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid?
4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 309.75 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43238114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).