methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate

C12H8BrF2NO4S2 — CID 31808227

IUPACmethyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)c(F)cc1F
InChIInChI=1S/C12H8BrF2NO4S2/c1-20-12(17)6-4-9(8(15)5-7(6)14)16-22(18,19)11-3-2-10(13)21-11/h2-5,16H,1H3
InChIKeyJTAMZBPSGVOZAH-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.38
Rot. Bonds4

About methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate

methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate (PubChem CID 31808227) has the molecular formula C12H8BrF2NO4S2 and a molecular weight of 412.23 g/mol. Its IUPAC name is methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate
PubChem CID31808227
Molecular FormulaC12H8BrF2NO4S2
Molecular Weight412.23 g/mol
Exact Mass410.90
IUPAC Namemethyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)c(F)cc1F
InChIInChI=1S/C12H8BrF2NO4S2/c1-20-12(17)6-4-9(8(15)5-7(6)14)16-22(18,19)11-3-2-10(13)21-11/h2-5,16H,1H3
InChIKeyJTAMZBPSGVOZAH-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate (CID 31808227) is methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)c(F)cc1F.
What is the InChIKey of methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate?
The InChIKey is JTAMZBPSGVOZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO4S2/c1-20-12(17)6-4-9(8(15)5-7(6)14)16-22(18,19)11-3-2-10(13)21-11/h2-5,16H,1H3.
What are the key properties of methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate?
methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate has a molecular weight of 412.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromothiophen-2-yl)sulfonylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 31808227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).