3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid

C11H16BrNO4S2 — CID 65266493

IUPAC3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(Br)s1)C(C)(C)C(=O)O
InChIInChI=1S/C11H16BrNO4S2/c1-10(2,9(14)15)11(3,4)13-19(16,17)8-6-5-7(12)18-8/h5-6,13H,1-4H3,(H,14,15)
InChIKeyPTVGIQGEHQZSCB-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.68
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid

3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266493) has the molecular formula C11H16BrNO4S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266493
Molecular FormulaC11H16BrNO4S2
Molecular Weight370.29 g/mol
Exact Mass368.97
IUPAC Name3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(Br)s1)C(C)(C)C(=O)O
InChIInChI=1S/C11H16BrNO4S2/c1-10(2,9(14)15)11(3,4)13-19(16,17)8-6-5-7(12)18-8/h5-6,13H,1-4H3,(H,14,15)
InChIKeyPTVGIQGEHQZSCB-UHFFFAOYSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid (CID 65266493) is 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NS(=O)(=O)c1ccc(Br)s1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is PTVGIQGEHQZSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S2/c1-10(2,9(14)15)11(3,4)13-19(16,17)8-6-5-7(12)18-8/h5-6,13H,1-4H3,(H,14,15).
What are the key properties of 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 370.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)sulfonylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).