N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide

C17H12BrF2NO3S — CID 43954845

IUPACN-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
SMILESO=C(c1c(F)cccc1F)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C17H12BrF2NO3S/c18-11-4-6-12(7-5-11)21(13-8-9-25(23,24)10-13)17(22)16-14(19)2-1-3-15(16)20/h1-9,13H,10H2
InChIKeyOPGYWPMYJMYEBS-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.68
Rot. Bonds3

About N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide

N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide (PubChem CID 43954845) has the molecular formula C17H12BrF2NO3S and a molecular weight of 428.25 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
PubChem CID43954845
Molecular FormulaC17H12BrF2NO3S
Molecular Weight428.25 g/mol
Exact Mass426.97
IUPAC NameN-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
SMILESO=C(c1c(F)cccc1F)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C17H12BrF2NO3S/c18-11-4-6-12(7-5-11)21(13-8-9-25(23,24)10-13)17(22)16-14(19)2-1-3-15(16)20/h1-9,13H,10H2
InChIKeyOPGYWPMYJMYEBS-UHFFFAOYSA-N
XLogP3.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide (CID 43954845) is N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide is O=C(c1c(F)cccc1F)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide?
The InChIKey is OPGYWPMYJMYEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2NO3S/c18-11-4-6-12(7-5-11)21(13-8-9-25(23,24)10-13)17(22)16-14(19)2-1-3-15(16)20/h1-9,13H,10H2.
What are the key properties of N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide?
N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide has a molecular weight of 428.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 43954845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).