methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate

C12H9BrFNO4S2 — CID 60822664

IUPACmethyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H9BrFNO4S2/c1-19-12(16)11-9(4-5-20-11)15-21(17,18)10-3-2-7(14)6-8(10)13/h2-6,15H,1H3
InChIKeyRSJPQOLQPKKBMS-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate

methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 60822664) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate
PubChem CID60822664
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Namemethyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H9BrFNO4S2/c1-19-12(16)11-9(4-5-20-11)15-21(17,18)10-3-2-7(14)6-8(10)13/h2-6,15H,1H3
InChIKeyRSJPQOLQPKKBMS-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-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate (CID 60822664) is methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is RSJPQOLQPKKBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c1-19-12(16)11-9(4-5-20-11)15-21(17,18)10-3-2-7(14)6-8(10)13/h2-6,15H,1H3.
What are the key properties of methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate?
methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate 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-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 60822664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).