N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide

C19H21NO4S — CID 70688914

IUPACN-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO4S/c1-13(2)17(20-19(22)15-7-5-4-6-8-15)18(21)14-9-11-16(12-10-14)25(3,23)24/h4-13,17H,1-3H3,(H,20,22)
InChIKeyLCGXICSOUUGKKL-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.73
Rot. Bonds6

About N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide

N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide (PubChem CID 70688914) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide
PubChem CID70688914
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameN-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO4S/c1-13(2)17(20-19(22)15-7-5-4-6-8-15)18(21)14-9-11-16(12-10-14)25(3,23)24/h4-13,17H,1-3H3,(H,20,22)
InChIKeyLCGXICSOUUGKKL-UHFFFAOYSA-N
XLogP2.73
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide (CID 70688914) is N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide?
The InChIKey is LCGXICSOUUGKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(2)17(20-19(22)15-7-5-4-6-8-15)18(21)14-9-11-16(12-10-14)25(3,23)24/h4-13,17H,1-3H3,(H,20,22).
What are the key properties of N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide?
N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide has a molecular weight of 359.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 70688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).