N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide

C18H18BrNO4S — CID 171566017

IUPACN-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide
SMILESCCC(=O)c1cc(Br)ccc1-c1cc(S(C)(=O)=O)ccc1NC(C)=O
InChIInChI=1S/C18H18BrNO4S/c1-4-18(22)16-9-12(19)5-7-14(16)15-10-13(25(3,23)24)6-8-17(15)20-11(2)21/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyHQOBIPYMYLOBCQ-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.07
Rot. Bonds5

About N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide

N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide (PubChem CID 171566017) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide
PubChem CID171566017
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC NameN-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide
SMILESCCC(=O)c1cc(Br)ccc1-c1cc(S(C)(=O)=O)ccc1NC(C)=O
InChIInChI=1S/C18H18BrNO4S/c1-4-18(22)16-9-12(19)5-7-14(16)15-10-13(25(3,23)24)6-8-17(15)20-11(2)21/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyHQOBIPYMYLOBCQ-UHFFFAOYSA-N
XLogP4.07
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide?
The IUPAC name of N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide (CID 171566017) is N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide.
What is the SMILES notation for N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide?
The canonical SMILES for N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide is CCC(=O)c1cc(Br)ccc1-c1cc(S(C)(=O)=O)ccc1NC(C)=O.
What is the InChIKey of N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide?
The InChIKey is HQOBIPYMYLOBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-4-18(22)16-9-12(19)5-7-14(16)15-10-13(25(3,23)24)6-8-17(15)20-11(2)21/h5-10H,4H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide?
N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide has a molecular weight of 424.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide is sourced from PubChem (CID 171566017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).