5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide

C13H15ClFNO4S — CID 91809330

IUPAC5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCCC2CC2)cc1F
InChIInChI=1S/C13H15ClFNO4S/c1-21(18,19)16-13(17)9-6-10(14)12(7-11(9)15)20-5-4-8-2-3-8/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyKXTGARHIVFGTKX-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.35
Rot. Bonds6

About 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide

5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 91809330) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide
PubChem CID91809330
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCCC2CC2)cc1F
InChIInChI=1S/C13H15ClFNO4S/c1-21(18,19)16-13(17)9-6-10(14)12(7-11(9)15)20-5-4-8-2-3-8/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyKXTGARHIVFGTKX-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide (CID 91809330) is 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OCCC2CC2)cc1F.
What is the InChIKey of 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is KXTGARHIVFGTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-21(18,19)16-13(17)9-6-10(14)12(7-11(9)15)20-5-4-8-2-3-8/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide?
5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 335.78 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 91809330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).