4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide

C12H12BrF2NO2S — CID 104580801

IUPAC4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H12BrF2NO2S/c13-7-5-9(14)11(10(15)6-7)12(17)16-8-1-3-19(18)4-2-8/h5-6,8H,1-4H2,(H,16,17)
InChIKeyGSGNOJUYSFTWDR-UHFFFAOYSA-N
MW352.20 g/mol
LogP2.37
Rot. Bonds2

About 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide

4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide (PubChem CID 104580801) has the molecular formula C12H12BrF2NO2S and a molecular weight of 352.20 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide
PubChem CID104580801
Molecular FormulaC12H12BrF2NO2S
Molecular Weight352.20 g/mol
Exact Mass350.97
IUPAC Name4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H12BrF2NO2S/c13-7-5-9(14)11(10(15)6-7)12(17)16-8-1-3-19(18)4-2-8/h5-6,8H,1-4H2,(H,16,17)
InChIKeyGSGNOJUYSFTWDR-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347766
2-fluoro-6-hydroxy-N-(1-oxothian-4-yl)benzamide
CID 104920582
4-bromo-2,6-difluoro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866610
5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347776
2,4-dibromo-N-(1-oxothian-4-yl)benzamide
CID 104580877
4-fluoro-N-(1-oxothian-4-yl)benzamide
CID 115886679
2,4,6-trifluoro-N-(4-hydroxycyclohexyl)benzamide
CID 65100669
2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
CID 104580819
5-bromo-N-cyclopropyl-3-fluoropyridine-2-carboxamide
CID 146026980
2-bromo-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 115886717
3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide
CID 113429210
N-(2-amino-1-cyclopentylethyl)-4-bromo-2,6-difluorobenzamide
CID 106737293

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide (CID 104580801) is 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide is O=C(NC1CCS(=O)CC1)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide?
The InChIKey is GSGNOJUYSFTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO2S/c13-7-5-9(14)11(10(15)6-7)12(17)16-8-1-3-19(18)4-2-8/h5-6,8H,1-4H2,(H,16,17).
What are the key properties of 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide?
4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide has a molecular weight of 352.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 104580801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).