3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline

C10H14FNO4S2 — CID 142659838

IUPAC3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C10H14FNO4S2/c1-17(13,14)6-5-12-8-3-4-10(9(11)7-8)18(2,15)16/h3-4,7,12H,5-6H2,1-2H3
InChIKeyHARZZPWEQHFHSZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.69
Rot. Bonds5

About 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline

3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 142659838) has the molecular formula C10H14FNO4S2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline
PubChem CID142659838
Molecular FormulaC10H14FNO4S2
Molecular Weight295.36 g/mol
Exact Mass295.03
IUPAC Name3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C10H14FNO4S2/c1-17(13,14)6-5-12-8-3-4-10(9(11)7-8)18(2,15)16/h3-4,7,12H,5-6H2,1-2H3
InChIKeyHARZZPWEQHFHSZ-UHFFFAOYSA-N
XLogP0.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline (CID 142659838) is 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCNc1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is HARZZPWEQHFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4S2/c1-17(13,14)6-5-12-8-3-4-10(9(11)7-8)18(2,15)16/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline?
3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 295.36 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfonyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 142659838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).