methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate

C8H9Br2NO4S2 — CID 3381472

IUPACmethyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H9Br2NO4S2/c1-15-6(12)2-3-11-17(13,14)7-4-5(9)8(10)16-7/h4,11H,2-3H2,1H3
InChIKeyKDURMEWWLSHVNP-UHFFFAOYSA-N
MW407.11 g/mol
LogP2.11
Rot. Bonds5

About methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate

methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate (PubChem CID 3381472) has the molecular formula C8H9Br2NO4S2 and a molecular weight of 407.11 g/mol. Its IUPAC name is methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
PubChem CID3381472
Molecular FormulaC8H9Br2NO4S2
Molecular Weight407.11 g/mol
Exact Mass404.83
IUPAC Namemethyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H9Br2NO4S2/c1-15-6(12)2-3-11-17(13,14)7-4-5(9)8(10)16-7/h4,11H,2-3H2,1H3
InChIKeyKDURMEWWLSHVNP-UHFFFAOYSA-N
XLogP2.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate (CID 3381472) is methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
The InChIKey is KDURMEWWLSHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2NO4S2/c1-15-6(12)2-3-11-17(13,14)7-4-5(9)8(10)16-7/h4,11H,2-3H2,1H3.
What are the key properties of methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate?
methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate has a molecular weight of 407.11 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate is sourced from PubChem (CID 3381472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).