methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate

C12H9BrFNO4S2 — CID 33493400

IUPACmethyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C12H9BrFNO4S2/c1-19-12(16)7-2-3-8(14)9(6-7)15-21(17,18)11-5-4-10(13)20-11/h2-6,15H,1H3
InChIKeyBCZXZDJOCKBEKQ-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate

methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate (PubChem CID 33493400) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate
PubChem CID33493400
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Namemethyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C12H9BrFNO4S2/c1-19-12(16)7-2-3-8(14)9(6-7)15-21(17,18)11-5-4-10(13)20-11/h2-6,15H,1H3
InChIKeyBCZXZDJOCKBEKQ-UHFFFAOYSA-N
XLogP3.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate (CID 33493400) is methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NS(=O)(=O)c2ccc(Br)s2)c1.
What is the InChIKey of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate?
The InChIKey is BCZXZDJOCKBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c1-19-12(16)7-2-3-8(14)9(6-7)15-21(17,18)11-5-4-10(13)20-11/h2-6,15H,1H3.
What are the key properties of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate?
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate has a molecular weight of 394.24 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-fluorobenzoate is sourced from PubChem (CID 33493400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).