methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate

C8H9Br2NO5S2 — CID 43624311

IUPACmethyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO5S2/c1-16-8(13)4(3-12)11-18(14,15)5-2-6(9)17-7(5)10/h2,4,11-12H,3H2,1H3
InChIKeyKUXGHYLKVRURCF-UHFFFAOYSA-N
MW423.10 g/mol
LogP1.09
Rot. Bonds5

About methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate

methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 43624311) has the molecular formula C8H9Br2NO5S2 and a molecular weight of 423.10 g/mol. Its IUPAC name is methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
PubChem CID43624311
Molecular FormulaC8H9Br2NO5S2
Molecular Weight423.10 g/mol
Exact Mass420.83
IUPAC Namemethyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO5S2/c1-16-8(13)4(3-12)11-18(14,15)5-2-6(9)17-7(5)10/h2,4,11-12H,3H2,1H3
InChIKeyKUXGHYLKVRURCF-UHFFFAOYSA-N
XLogP1.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.10
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 61141773
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
methyl 2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxypropanoate
CID 43405405
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43238236
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-3-hydroxypropanoate
CID 61299485
(2S,3R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935243
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 60652067
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoate
CID 43405378
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]oxyacetic acid
CID 60661178
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate (CID 43624311) is methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate is COC(=O)C(CO)NS(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is KUXGHYLKVRURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2NO5S2/c1-16-8(13)4(3-12)11-18(14,15)5-2-6(9)17-7(5)10/h2,4,11-12H,3H2,1H3.
What are the key properties of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate?
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 423.10 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 43624311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).