4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide

C17H13BrFNO3S — CID 44826563

IUPAC4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C17H13BrFNO3S/c18-13-3-1-12(2-4-13)17(21)20(15-7-5-14(19)6-8-15)16-9-10-24(22,23)11-16/h1-10,16H,11H2
InChIKeyMFGVHJIHOZZESK-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.55
Rot. Bonds3

About 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide

4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide (PubChem CID 44826563) has the molecular formula C17H13BrFNO3S and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
PubChem CID44826563
Molecular FormulaC17H13BrFNO3S
Molecular Weight410.26 g/mol
Exact Mass408.98
IUPAC Name4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C17H13BrFNO3S/c18-13-3-1-12(2-4-13)17(21)20(15-7-5-14(19)6-8-15)16-9-10-24(22,23)11-16/h1-10,16H,11H2
InChIKeyMFGVHJIHOZZESK-UHFFFAOYSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
CID 3588994
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826565
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide
CID 41061266
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-methoxybenzamide
CID 40505748
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 1218193
N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954845
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
3-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)benzamide
CID 7152304
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-3,5-dimethoxybenzamide
CID 43954781

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide (CID 44826563) is 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide is O=C(c1ccc(Br)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
The InChIKey is MFGVHJIHOZZESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO3S/c18-13-3-1-12(2-4-13)17(21)20(15-7-5-14(19)6-8-15)16-9-10-24(22,23)11-16/h1-10,16H,11H2.
What are the key properties of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide has a molecular weight of 410.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 44826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).