methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

C12H10BrNO4S2 — CID 1319432

IUPACmethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H10BrNO4S2/c1-18-12(15)8-4-2-3-5-9(8)14-20(16,17)11-7-6-10(13)19-11/h2-7,14H,1H3
InChIKeyFTQIHPJBBLSLLR-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.10
Rot. Bonds4

About methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 1319432) has the molecular formula C12H10BrNO4S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
PubChem CID1319432
Molecular FormulaC12H10BrNO4S2
Molecular Weight376.25 g/mol
Exact Mass374.92
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H10BrNO4S2/c1-18-12(15)8-4-2-3-5-9(8)14-20(16,17)11-7-6-10(13)19-11/h2-7,14H,1H3
InChIKeyFTQIHPJBBLSLLR-UHFFFAOYSA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (CID 1319432) is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is FTQIHPJBBLSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S2/c1-18-12(15)8-4-2-3-5-9(8)14-20(16,17)11-7-6-10(13)19-11/h2-7,14H,1H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 376.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 1319432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).