5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide

C13H16BrFN2O3S — CID 47909698

IUPAC5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C13H16BrFN2O3S/c1-21(19,20)17-6-2-3-10(8-17)16-13(18)11-7-9(14)4-5-12(11)15/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyHDYDBVTYVHAERG-UHFFFAOYSA-N
MW379.25 g/mol
LogP1.74
Rot. Bonds3

About 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide

5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide (PubChem CID 47909698) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
PubChem CID47909698
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C13H16BrFN2O3S/c1-21(19,20)17-6-2-3-10(8-17)16-13(18)11-7-9(14)4-5-12(11)15/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyHDYDBVTYVHAERG-UHFFFAOYSA-N
XLogP1.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-2,6-difluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 136513861
5-bromo-N-(1-methylsulfonylpiperidin-3-yl)thiophene-2-carboxamide
CID 47909931
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
4-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871266
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
1-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-oxopyridine-3-carboxamide
CID 146086459
2-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871264
1-cyclohexyl-2,5-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrrole-3-carboxamide
CID 47909167
6-hydroxy-N-(1-methylsulfonylpiperidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 49081677
2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119182608
5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 119182612

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide?
The IUPAC name of 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide (CID 47909698) is 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide.
What is the SMILES notation for 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide?
The canonical SMILES for 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide is CS(=O)(=O)N1CCCC(NC(=O)c2cc(Br)ccc2F)C1.
What is the InChIKey of 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide?
The InChIKey is HDYDBVTYVHAERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-21(19,20)17-6-2-3-10(8-17)16-13(18)11-7-9(14)4-5-12(11)15/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide?
5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide has a molecular weight of 379.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide is sourced from PubChem (CID 47909698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).