2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid

C12H12BrNO4S — CID 170467064

IUPAC2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H12BrNO4S/c13-8-2-1-3-10-4-6-11(7-5-10)19(17,18)14-9-12(15)16/h4-7,14H,2,8-9H2,(H,15,16)
InChIKeyGWAHKVDKXFMIFQ-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.19
Rot. Bonds5

About 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid

2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid (PubChem CID 170467064) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
PubChem CID170467064
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H12BrNO4S/c13-8-2-1-3-10-4-6-11(7-5-10)19(17,18)14-9-12(15)16/h4-7,14H,2,8-9H2,(H,15,16)
InChIKeyGWAHKVDKXFMIFQ-UHFFFAOYSA-N
XLogP1.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170468673
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 60824309
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588629
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid (CID 170467064) is 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C#CCCBr)cc1.
What is the InChIKey of 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is GWAHKVDKXFMIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c13-8-2-1-3-10-4-6-11(7-5-10)19(17,18)14-9-12(15)16/h4-7,14H,2,8-9H2,(H,15,16).
What are the key properties of 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 346.20 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 170467064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).