3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide

C12H15BrFNO3S — CID 68817388

IUPAC3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cc(Br)c(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H15BrFNO3S/c1-4-5-15(2)12(16)8-6-9(13)11(14)10(7-8)19(3,17)18/h6-7H,4-5H2,1-3H3
InChIKeyDEASQNDTODAFSC-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.47
Rot. Bonds4

About 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide

3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide (PubChem CID 68817388) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide
PubChem CID68817388
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cc(Br)c(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H15BrFNO3S/c1-4-5-15(2)12(16)8-6-9(13)11(14)10(7-8)19(3,17)18/h6-7H,4-5H2,1-3H3
InChIKeyDEASQNDTODAFSC-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide?
The IUPAC name of 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide (CID 68817388) is 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide is CCCN(C)C(=O)c1cc(Br)c(F)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide?
The InChIKey is DEASQNDTODAFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-4-5-15(2)12(16)8-6-9(13)11(14)10(7-8)19(3,17)18/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide?
3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide has a molecular weight of 352.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-methyl-5-methylsulfonyl-N-propylbenzamide is sourced from PubChem (CID 68817388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).