2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid

C12H10BrNO5S — CID 43140612

IUPAC2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
SMILESC#CCNC(=O)CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H10BrNO5S/c1-2-5-14-11(15)7-20(18,19)8-3-4-10(13)9(6-8)12(16)17/h1,3-4,6H,5,7H2,(H,14,15)(H,16,17)
InChIKeyLLIOJCJBYKQGMZ-UHFFFAOYSA-N
MW360.19 g/mol
LogP0.67
Rot. Bonds5

About 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid

2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid (PubChem CID 43140612) has the molecular formula C12H10BrNO5S and a molecular weight of 360.19 g/mol. Its IUPAC name is 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
PubChem CID43140612
Molecular FormulaC12H10BrNO5S
Molecular Weight360.19 g/mol
Exact Mass358.95
IUPAC Name2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
SMILESC#CCNC(=O)CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H10BrNO5S/c1-2-5-14-11(15)7-20(18,19)8-3-4-10(13)9(6-8)12(16)17/h1,3-4,6H,5,7H2,(H,14,15)(H,16,17)
InChIKeyLLIOJCJBYKQGMZ-UHFFFAOYSA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide
CID 32693294
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid (CID 43140612) is 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid is C#CCNC(=O)CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is LLIOJCJBYKQGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5S/c1-2-5-14-11(15)7-20(18,19)8-3-4-10(13)9(6-8)12(16)17/h1,3-4,6H,5,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid?
2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 360.19 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43140612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).