2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C11H13ClFNO4S2 — CID 3865481

IUPAC2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-9(13)8(12)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyXWJNKCOADQIXDX-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.96
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3865481) has the molecular formula C11H13ClFNO4S2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID3865481
Molecular FormulaC11H13ClFNO4S2
Molecular Weight341.81 g/mol
Exact Mass341.00
IUPAC Name2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-9(13)8(12)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyXWJNKCOADQIXDX-UHFFFAOYSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 3865481) is 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XWJNKCOADQIXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-9(13)8(12)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 341.81 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3865481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).