3-chloro-N-methylidene-5-methylsulfonylbenzamide

C9H8ClNO3S — CID 166817136

IUPAC3-chloro-N-methylidene-5-methylsulfonylbenzamide
SMILESC=NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H8ClNO3S/c1-11-9(12)6-3-7(10)5-8(4-6)15(2,13)14/h3-5H,1H2,2H3
InChIKeyCBJZGZXAIADVCZ-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.58
Rot. Bonds2

About 3-chloro-N-methylidene-5-methylsulfonylbenzamide

3-chloro-N-methylidene-5-methylsulfonylbenzamide (PubChem CID 166817136) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-chloro-N-methylidene-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-chloro-N-methylidene-5-methylsulfonylbenzamide
PubChem CID166817136
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name3-chloro-N-methylidene-5-methylsulfonylbenzamide
SMILESC=NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H8ClNO3S/c1-11-9(12)6-3-7(10)5-8(4-6)15(2,13)14/h3-5H,1H2,2H3
InChIKeyCBJZGZXAIADVCZ-UHFFFAOYSA-N
XLogP1.58
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-chloro-N-methylidene-5-methylsulfonylbenzamide?
The IUPAC name of 3-chloro-N-methylidene-5-methylsulfonylbenzamide (CID 166817136) is 3-chloro-N-methylidene-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-chloro-N-methylidene-5-methylsulfonylbenzamide?
The canonical SMILES for 3-chloro-N-methylidene-5-methylsulfonylbenzamide is C=NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-chloro-N-methylidene-5-methylsulfonylbenzamide?
The InChIKey is CBJZGZXAIADVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-11-9(12)6-3-7(10)5-8(4-6)15(2,13)14/h3-5H,1H2,2H3.
What are the key properties of 3-chloro-N-methylidene-5-methylsulfonylbenzamide?
3-chloro-N-methylidene-5-methylsulfonylbenzamide has a molecular weight of 245.69 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methylidene-5-methylsulfonylbenzamide is sourced from PubChem (CID 166817136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).