2-[(2-bromoacetyl)amino]ethanesulfonic acid

C4H8BrNO4S — CID 19908000

IUPAC2-[(2-bromoacetyl)amino]ethanesulfonic acid
SMILESO=C(CBr)NCCS(=O)(=O)O
InChIInChI=1S/C4H8BrNO4S/c5-3-4(7)6-1-2-11(8,9)10/h1-3H2,(H,6,7)(H,8,9,10)
InChIKeyVPNRXICCVHIQRN-UHFFFAOYSA-N
MW246.08 g/mol
LogP-0.61
Rot. Bonds4

About 2-[(2-bromoacetyl)amino]ethanesulfonic acid

2-[(2-bromoacetyl)amino]ethanesulfonic acid (PubChem CID 19908000) has the molecular formula C4H8BrNO4S and a molecular weight of 246.08 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-bromoacetyl)amino]ethanesulfonic acid
PubChem CID19908000
Molecular FormulaC4H8BrNO4S
Molecular Weight246.08 g/mol
Exact Mass244.94
IUPAC Name2-[(2-bromoacetyl)amino]ethanesulfonic acid
SMILESO=C(CBr)NCCS(=O)(=O)O
InChIInChI=1S/C4H8BrNO4S/c5-3-4(7)6-1-2-11(8,9)10/h1-3H2,(H,6,7)(H,8,9,10)
InChIKeyVPNRXICCVHIQRN-UHFFFAOYSA-N
XLogP-0.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(dimethylsulfamoyl)ethyl]acetamide
CID 106335493
2-bromo-N-[2-(ethylsulfamoyl)ethyl]acetamide
CID 106335462
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid
CID 151464727
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 170689425
2-bromo-N-(3-formamidopropyl)acetamide
CID 122608311
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-bromoacetyl)amino]ethanesulfonic acid (CID 19908000) is 2-[(2-bromoacetyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-bromoacetyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-bromoacetyl)amino]ethanesulfonic acid is O=C(CBr)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-bromoacetyl)amino]ethanesulfonic acid?
The InChIKey is VPNRXICCVHIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO4S/c5-3-4(7)6-1-2-11(8,9)10/h1-3H2,(H,6,7)(H,8,9,10).
What are the key properties of 2-[(2-bromoacetyl)amino]ethanesulfonic acid?
2-[(2-bromoacetyl)amino]ethanesulfonic acid has a molecular weight of 246.08 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)amino]ethanesulfonic acid is sourced from PubChem (CID 19908000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).