3-methyl-5-methylsulfonylbenzamide

C9H11NO3S — CID 58154492

IUPAC3-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C(N)=O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H11NO3S/c1-6-3-7(9(10)11)5-8(4-6)14(2,12)13/h3-5H,1-2H3,(H2,10,11)
InChIKeyIHLADYUDWZAFNG-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.50
Rot. Bonds2

About 3-methyl-5-methylsulfonylbenzamide

3-methyl-5-methylsulfonylbenzamide (PubChem CID 58154492) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-methyl-5-methylsulfonylbenzamide
PubChem CID58154492
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C(N)=O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H11NO3S/c1-6-3-7(9(10)11)5-8(4-6)14(2,12)13/h3-5H,1-2H3,(H2,10,11)
InChIKeyIHLADYUDWZAFNG-UHFFFAOYSA-N
XLogP0.50
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 3-methyl-5-methylsulfonylbenzamide (CID 58154492) is 3-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 3-methyl-5-methylsulfonylbenzamide is Cc1cc(C(N)=O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-5-methylsulfonylbenzamide?
The InChIKey is IHLADYUDWZAFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6-3-7(9(10)11)5-8(4-6)14(2,12)13/h3-5H,1-2H3,(H2,10,11).
What are the key properties of 3-methyl-5-methylsulfonylbenzamide?
3-methyl-5-methylsulfonylbenzamide has a molecular weight of 213.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 58154492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).