2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid

C11H9Br2NO4S — CID 79274452

IUPAC2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H9Br2NO4S/c1-2-5-14(7-11(15)16)19(17,18)10-6-8(12)3-4-9(10)13/h1,3-4,6H,5,7H2,(H,15,16)
InChIKeyFNMKFCNCFGPQPC-UHFFFAOYSA-N
MW411.07 g/mol
LogP1.92
Rot. Bonds5

About 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79274452) has the molecular formula C11H9Br2NO4S and a molecular weight of 411.07 g/mol. Its IUPAC name is 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79274452
Molecular FormulaC11H9Br2NO4S
Molecular Weight411.07 g/mol
Exact Mass408.86
IUPAC Name2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H9Br2NO4S/c1-2-5-14(7-11(15)16)19(17,18)10-6-8(12)3-4-9(10)13/h1,3-4,6H,5,7H2,(H,15,16)
InChIKeyFNMKFCNCFGPQPC-UHFFFAOYSA-N
XLogP1.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.07
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274975
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 115556480
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273347
2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272902
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79274452) is 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is FNMKFCNCFGPQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO4S/c1-2-5-14(7-11(15)16)19(17,18)10-6-8(12)3-4-9(10)13/h1,3-4,6H,5,7H2,(H,15,16).
What are the key properties of 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 411.07 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).