2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid

C12H12BrF2NO4S — CID 43361661

IUPAC2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C12H12BrF2NO4S/c1-12(11(17)18,6-2-3-6)16-21(19,20)10-8(13)4-7(14)5-9(10)15/h4-6,16H,2-3H2,1H3,(H,17,18)
InChIKeyYXSGCCNHNKDUQZ-UHFFFAOYSA-N
MW384.20 g/mol
LogP2.26
Rot. Bonds5

About 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid

2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (PubChem CID 43361661) has the molecular formula C12H12BrF2NO4S and a molecular weight of 384.20 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
PubChem CID43361661
Molecular FormulaC12H12BrF2NO4S
Molecular Weight384.20 g/mol
Exact Mass382.96
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C12H12BrF2NO4S/c1-12(11(17)18,6-2-3-6)16-21(19,20)10-8(13)4-7(14)5-9(10)15/h4-6,16H,2-3H2,1H3,(H,17,18)
InChIKeyYXSGCCNHNKDUQZ-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (CID 43361661) is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is CC(NS(=O)(=O)c1c(F)cc(F)cc1Br)(C(=O)O)C1CC1.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The InChIKey is YXSGCCNHNKDUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO4S/c1-12(11(17)18,6-2-3-6)16-21(19,20)10-8(13)4-7(14)5-9(10)15/h4-6,16H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid has a molecular weight of 384.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 43361661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).