2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid

C12H14Cl2FNO4S — CID 103087449

IUPAC2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2FNO4S/c1-3-6(2)11(12(17)18)16-21(19,20)8-5-4-7(13)10(15)9(8)14/h4-6,11,16H,3H2,1-2H3,(H,17,18)
InChIKeyUPOBQURCABKJLY-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.91
Rot. Bonds6

About 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid

2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 103087449) has the molecular formula C12H14Cl2FNO4S and a molecular weight of 358.22 g/mol. Its IUPAC name is 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID103087449
Molecular FormulaC12H14Cl2FNO4S
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Name2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2FNO4S/c1-3-6(2)11(12(17)18)16-21(19,20)8-5-4-7(13)10(15)9(8)14/h4-6,11,16H,3H2,1-2H3,(H,17,18)
InChIKeyUPOBQURCABKJLY-UHFFFAOYSA-N
XLogP2.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid (CID 103087449) is 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is UPOBQURCABKJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO4S/c1-3-6(2)11(12(17)18)16-21(19,20)8-5-4-7(13)10(15)9(8)14/h4-6,11,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 358.22 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 103087449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).