2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid

C12H15ClFNO4S — CID 79268453

IUPAC2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO4S/c1-12(2,3)15(7-11(16)17)20(18,19)10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyKHOUOUQIKGAGGY-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.35
Rot. Bonds4

About 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid

2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 79268453) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
PubChem CID79268453
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO4S/c1-12(2,3)15(7-11(16)17)20(18,19)10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyKHOUOUQIKGAGGY-UHFFFAOYSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid (CID 79268453) is 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid is CC(C)(C)N(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid?
The InChIKey is KHOUOUQIKGAGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-12(2,3)15(7-11(16)17)20(18,19)10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid?
2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 323.77 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 79268453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).