2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol

C18H22FNO5S2 — CID 22036173

IUPAC2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol
SMILESCS(=O)(=O)CCCN(Cc1ccc(F)c(O)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H22FNO5S2/c1-26(22,23)11-3-10-20(13-14-4-9-17(19)18(21)12-14)15-5-7-16(8-6-15)27(2,24)25/h4-9,12,21H,3,10-11,13H2,1-2H3
InChIKeyQPQWIFZIHFMORT-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.38
Rot. Bonds8

About 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol

2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol (PubChem CID 22036173) has the molecular formula C18H22FNO5S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol
PubChem CID22036173
Molecular FormulaC18H22FNO5S2
Molecular Weight415.51 g/mol
Exact Mass415.09
IUPAC Name2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol
SMILESCS(=O)(=O)CCCN(Cc1ccc(F)c(O)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H22FNO5S2/c1-26(22,23)11-3-10-20(13-14-4-9-17(19)18(21)12-14)15-5-7-16(8-6-15)27(2,24)25/h4-9,12,21H,3,10-11,13H2,1-2H3
InChIKeyQPQWIFZIHFMORT-UHFFFAOYSA-N
XLogP2.38
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.38
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-(3-methylsulfonylpropyl)anilino]methyl]phenol?
The IUPAC name of 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol (CID 22036173) is 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol.
What is the SMILES notation for 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol?
The canonical SMILES for 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol is CS(=O)(=O)CCCN(Cc1ccc(F)c(O)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol?
The InChIKey is QPQWIFZIHFMORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO5S2/c1-26(22,23)11-3-10-20(13-14-4-9-17(19)18(21)12-14)15-5-7-16(8-6-15)27(2,24)25/h4-9,12,21H,3,10-11,13H2,1-2H3.
What are the key properties of 2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol?
2-fluoro-5-[[4-methylsulfonyl-N-(3-methylsulfonylpropyl)anilino]methyl]phenol has a molecular weight of 415.51 g/mol, XLogP of 2.38, 8 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-(3-methylsulfonylpropyl)anilino]methyl]phenol is sourced from PubChem (CID 22036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).