(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide

C11H11BrFNO3S — CID 51534988

IUPAC(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H11BrFNO3S/c12-8-1-2-10(9(13)5-8)14-11(15)7-3-4-18(16,17)6-7/h1-2,5,7H,3-4,6H2,(H,14,15)/t7-/m0/s1
InChIKeyHBKSUNPUDXRWAZ-ZETCQYMHSA-N
MW336.18 g/mol
LogP1.96
Rot. Bonds2

About (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide

(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 51534988) has the molecular formula C11H11BrFNO3S and a molecular weight of 336.18 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID51534988
Molecular FormulaC11H11BrFNO3S
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H11BrFNO3S/c12-8-1-2-10(9(13)5-8)14-11(15)7-3-4-18(16,17)6-7/h1-2,5,7H,3-4,6H2,(H,14,15)/t7-/m0/s1
InChIKeyHBKSUNPUDXRWAZ-ZETCQYMHSA-N
XLogP1.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 64913377
N-(2-fluoro-4-sulfamoylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 63297241
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110863036
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
N-(4-bromo-2-fluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119673458
N-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79139023
3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide
CID 16870362
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-(4-bromo-2-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 113256407
N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 126832675

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide (CID 51534988) is (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide is O=C(Nc1ccc(Br)cc1F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HBKSUNPUDXRWAZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrFNO3S/c12-8-1-2-10(9(13)5-8)14-11(15)7-3-4-18(16,17)6-7/h1-2,5,7H,3-4,6H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide?
(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 336.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 51534988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).