2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H9BrF3NO4S2 — CID 79988823

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)sc1Br
InChIInChI=1S/C9H9BrF3NO4S2/c1-4-3-5(19-6(4)10)20(17,18)14-8(2,7(15)16)9(11,12)13/h3,14H,1-2H3,(H,15,16)
InChIKeyFRWWAANSXWEEGD-UHFFFAOYSA-N
MW396.21 g/mol
LogP2.50
Rot. Bonds4

About 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79988823) has the molecular formula C9H9BrF3NO4S2 and a molecular weight of 396.21 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79988823
Molecular FormulaC9H9BrF3NO4S2
Molecular Weight396.21 g/mol
Exact Mass394.91
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)sc1Br
InChIInChI=1S/C9H9BrF3NO4S2/c1-4-3-5(19-6(4)10)20(17,18)14-8(2,7(15)16)9(11,12)13/h3,14H,1-2H3,(H,15,16)
InChIKeyFRWWAANSXWEEGD-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methylpropanamide
CID 79930822
N-(1-amino-2-methylpropan-2-yl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79989371
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790460
N'-(5-bromo-4-methylthiophen-2-yl)sulfonylacetohydrazide
CID 79994957
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methylbutanethioamide
CID 79989092
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2,2-dimethylpropanamide
CID 106279836
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid
CID 79997899
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 114208119
4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 167770557
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79988823) is 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is FRWWAANSXWEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO4S2/c1-4-3-5(19-6(4)10)20(17,18)14-8(2,7(15)16)9(11,12)13/h3,14H,1-2H3,(H,15,16).
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 396.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79988823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).