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

C12H13BrFNO4S — CID 116527308

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1F)(C(=O)O)C1CC1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)10-5-4-8(13)6-9(10)14/h4-7,15H,2-3H2,1H3,(H,16,17)
InChIKeyOWVBNHAJCLZVDK-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.12
Rot. Bonds5

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

2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (PubChem CID 116527308) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
PubChem CID116527308
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1F)(C(=O)O)C1CC1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)10-5-4-8(13)6-9(10)14/h4-7,15H,2-3H2,1H3,(H,16,17)
InChIKeyOWVBNHAJCLZVDK-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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Related Compounds

N-[(4-bromophenyl)sulfonyl]norvaline
CID 2908542
(2S)-2-[(4-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 6933580
2-{[(4-Bromophenyl)sulfonyl]amino}-4-methylpentanoic acid
CID 2765091
2-[(2-Bromo-4-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263404
(Z)-6-[6-[[(4-bromo-2-fluorophenyl)sulfonylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
CID 69989745
2-[(5-Bromo-2,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 174211114
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoic acid
CID 737250
(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
CID 2046645
(4S)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
CID 2046647
4-({[(4-Bromophenyl)sulfonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
CID 2770106
2-Cyclopropyl-2-[(4-fluorophenyl)sulfonylamino]propanoic acid
CID 43163290
2-Cyclopropyl-2-[(2,5-difluorophenyl)sulfonylamino]propanoic acid
CID 43167202

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (CID 116527308) is 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is CC(NS(=O)(=O)c1ccc(Br)cc1F)(C(=O)O)C1CC1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The InChIKey is OWVBNHAJCLZVDK-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(13)6-9(10)14/h4-7,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
2-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 116527308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).