2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide

C11H13NO5S2 — CID 141017761

IUPAC2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
SMILESC=NC(=O)c1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C11H13NO5S2/c1-7-5-9(18(3,14)15)10(19(4,16)17)6-8(7)11(13)12-2/h5-6H,2H2,1,3-4H3
InChIKeyQWVNNJFEZVMLJB-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.64
Rot. Bonds3

About 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide

2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide (PubChem CID 141017761) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
PubChem CID141017761
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
SMILESC=NC(=O)c1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C11H13NO5S2/c1-7-5-9(18(3,14)15)10(19(4,16)17)6-8(7)11(13)12-2/h5-6H,2H2,1,3-4H3
InChIKeyQWVNNJFEZVMLJB-UHFFFAOYSA-N
XLogP0.64
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide?
The IUPAC name of 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide (CID 141017761) is 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide.
What is the SMILES notation for 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide?
The canonical SMILES for 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide is C=NC(=O)c1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide?
The InChIKey is QWVNNJFEZVMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c1-7-5-9(18(3,14)15)10(19(4,16)17)6-8(7)11(13)12-2/h5-6H,2H2,1,3-4H3.
What are the key properties of 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide?
2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide has a molecular weight of 303.36 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide is sourced from PubChem (CID 141017761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).