4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide

C12H13BrFNO2S — CID 113347766

IUPAC4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO2S/c13-8-1-2-10(11(14)7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyBEPPWGYQQLGQIG-UHFFFAOYSA-N
MW334.21 g/mol
LogP2.23
Rot. Bonds2

About 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide

4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide (PubChem CID 113347766) has the molecular formula C12H13BrFNO2S and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
PubChem CID113347766
Molecular FormulaC12H13BrFNO2S
Molecular Weight334.21 g/mol
Exact Mass332.98
IUPAC Name4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO2S/c13-8-1-2-10(11(14)7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyBEPPWGYQQLGQIG-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-N-(1-oxothian-4-yl)benzamide
CID 104580877
4-bromo-2-fluoro-N-(4-hydroxycyclohexyl)benzamide
CID 24694578
N-(4-aminocyclohexyl)-4-bromo-2-fluorobenzamide
CID 55062535
4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide
CID 104580801
5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347776
4-bromo-2-fluoro-N-(oxolan-3-yl)benzamide
CID 80713377
4-bromo-N-(3,5-dimethylcyclohexyl)-2-fluorobenzamide
CID 64722332
2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
CID 104580819
5-bromo-2-fluoro-N-(oxan-4-yl)benzamide
CID 43610272
2-hydroxy-4-methyl-N-(1-oxothian-4-yl)benzamide
CID 115944312
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
4-fluoro-N-(1-oxothian-4-yl)benzamide
CID 115886679

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide (CID 113347766) is 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide is O=C(NC1CCS(=O)CC1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide?
The InChIKey is BEPPWGYQQLGQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2S/c13-8-1-2-10(11(14)7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16).
What are the key properties of 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide?
4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide has a molecular weight of 334.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 113347766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).