2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid

C12H13BrFNO4S — CID 60823890

IUPAC2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(F)cc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)10-5-4-8(14)6-9(10)13/h4-7,15H,2-3H2,1H3,(H,16,17)
InChIKeyNAQWPHOWNFBSDN-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.12
Rot. Bonds5

About 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid

2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (PubChem CID 60823890) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
PubChem CID60823890
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(F)cc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)10-5-4-8(14)6-9(10)13/h4-7,15H,2-3H2,1H3,(H,16,17)
InChIKeyNAQWPHOWNFBSDN-UHFFFAOYSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (CID 60823890) is 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is CC(NS(=O)(=O)c1ccc(F)cc1Br)(C(=O)O)C1CC1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The InChIKey is NAQWPHOWNFBSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)10-5-4-8(14)6-9(10)13/h4-7,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid has a molecular weight of 366.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 60823890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).