N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide

C10H11BrFNO3S — CID 71989430

IUPACN-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO3S/c1-17(15,16)5-4-10(14)13-7-2-3-9(12)8(11)6-7/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyLJVLVRVULQIUGU-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.96
Rot. Bonds4

About N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide

N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide (PubChem CID 71989430) has the molecular formula C10H11BrFNO3S and a molecular weight of 324.17 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide
PubChem CID71989430
Molecular FormulaC10H11BrFNO3S
Molecular Weight324.17 g/mol
Exact Mass322.96
IUPAC NameN-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO3S/c1-17(15,16)5-4-10(14)13-7-2-3-9(12)8(11)6-7/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyLJVLVRVULQIUGU-UHFFFAOYSA-N
XLogP1.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide (CID 71989430) is N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide?
The InChIKey is LJVLVRVULQIUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3S/c1-17(15,16)5-4-10(14)13-7-2-3-9(12)8(11)6-7/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide?
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide has a molecular weight of 324.17 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 71989430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).