2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol

C17H20FNO5S2 — CID 21036344

IUPAC2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol
SMILESCS(=O)(=O)CCN(Cc1ccc(F)c(O)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20FNO5S2/c1-25(21,22)10-9-19(12-13-3-8-16(18)17(20)11-13)14-4-6-15(7-5-14)26(2,23)24/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyZJICHUDMBCGFEA-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.99
Rot. Bonds7

About 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol

2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol (PubChem CID 21036344) has the molecular formula C17H20FNO5S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol
PubChem CID21036344
Molecular FormulaC17H20FNO5S2
Molecular Weight401.48 g/mol
Exact Mass401.08
IUPAC Name2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol
SMILESCS(=O)(=O)CCN(Cc1ccc(F)c(O)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20FNO5S2/c1-25(21,22)10-9-19(12-13-3-8-16(18)17(20)11-13)14-4-6-15(7-5-14)26(2,23)24/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyZJICHUDMBCGFEA-UHFFFAOYSA-N
XLogP1.99
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol?
The IUPAC name of 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol (CID 21036344) is 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol.
What is the SMILES notation for 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol?
The canonical SMILES for 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol is CS(=O)(=O)CCN(Cc1ccc(F)c(O)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol?
The InChIKey is ZJICHUDMBCGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO5S2/c1-25(21,22)10-9-19(12-13-3-8-16(18)17(20)11-13)14-4-6-15(7-5-14)26(2,23)24/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol?
2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol has a molecular weight of 401.48 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol is sourced from PubChem (CID 21036344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).