[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid

C13H11BrFNO4S2 — CID 68923947

IUPAC[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C13H11BrFNO4S2/c1-16(13(17)18)7-9-6-11(14)12(21-9)22(19,20)10-4-2-3-8(15)5-10/h2-6H,7H2,1H3,(H,17,18)
InChIKeyRABJHBABTAIJPJ-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.59
Rot. Bonds4

About [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid

[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68923947) has the molecular formula C13H11BrFNO4S2 and a molecular weight of 408.27 g/mol. Its IUPAC name is [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68923947
Molecular FormulaC13H11BrFNO4S2
Molecular Weight408.27 g/mol
Exact Mass406.93
IUPAC Name[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C13H11BrFNO4S2/c1-16(13(17)18)7-9-6-11(14)12(21-9)22(19,20)10-4-2-3-8(15)5-10/h2-6H,7H2,1H3,(H,17,18)
InChIKeyRABJHBABTAIJPJ-UHFFFAOYSA-N
XLogP3.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid (CID 68923947) is [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is RABJHBABTAIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO4S2/c1-16(13(17)18)7-9-6-11(14)12(21-9)22(19,20)10-4-2-3-8(15)5-10/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid?
[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 408.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68923947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).