2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid

C11H10BrNO4S — CID 79273818

IUPAC2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h1,3-6H,7-8H2,(H,14,15)
InChIKeyPCVGNSLIDOQGRW-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.16
Rot. Bonds5

About 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79273818) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79273818
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Name2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h1,3-6H,7-8H2,(H,14,15)
InChIKeyPCVGNSLIDOQGRW-UHFFFAOYSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.16
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-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
2-[(4-bromophenyl)sulfonyl-(carboxylatomethyl)amino]acetate
CID 2321785
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272902
2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetic acid
CID 56694556
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79273818) is 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is PCVGNSLIDOQGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h1,3-6H,7-8H2,(H,14,15).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 332.18 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).