2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol

C19H24FNO3S — CID 167759201

IUPAC2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCNCc2cc(F)ccc2O)cc1
InChIInChI=1S/C19H24FNO3S/c1-19(2,3)15-4-7-17(8-5-15)25(23,24)11-10-21-13-14-12-16(20)6-9-18(14)22/h4-9,12,21-22H,10-11,13H2,1-3H3
InChIKeyOOUCANXCCRCIRI-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.39
Rot. Bonds6

About 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol

2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol (PubChem CID 167759201) has the molecular formula C19H24FNO3S and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol
PubChem CID167759201
Molecular FormulaC19H24FNO3S
Molecular Weight365.47 g/mol
Exact Mass365.15
IUPAC Name2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCNCc2cc(F)ccc2O)cc1
InChIInChI=1S/C19H24FNO3S/c1-19(2,3)15-4-7-17(8-5-15)25(23,24)11-10-21-13-14-12-16(20)6-9-18(14)22/h4-9,12,21-22H,10-11,13H2,1-3H3
InChIKeyOOUCANXCCRCIRI-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide
CID 3673716
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647
2-[(2-aminoethylamino)methyl]-4-tert-butylphenol
CID 12761847
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054
4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol
CID 103948827
4-fluoro-2-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 103948900
4-fluoro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 91811726
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
4-fluoro-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107694477
3-(4-tert-butylphenyl)sulfonyl-N-(3-fluorophenyl)propanamide
CID 110425753
3-(4-tert-butylphenyl)sulfonyl-N-[2-(2-hydroxyphenyl)ethyl]propanamide
CID 110614832
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol (CID 167759201) is 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol is CC(C)(C)c1ccc(S(=O)(=O)CCNCc2cc(F)ccc2O)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol?
The InChIKey is OOUCANXCCRCIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3S/c1-19(2,3)15-4-7-17(8-5-15)25(23,24)11-10-21-13-14-12-16(20)6-9-18(14)22/h4-9,12,21-22H,10-11,13H2,1-3H3.
What are the key properties of 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol?
2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol has a molecular weight of 365.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 167759201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).