[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane

C16H18F3NO5S2 — CID 174576553

IUPAC[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
SMILESC.CC(NS(=O)(=O)c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO5S2.CH4/c1-11(19-25(20,21)14-5-3-2-4-6-14)12-7-9-13(10-8-12)24-26(22,23)15(16,17)18;/h2-11,19H,1H3;1H4
InChIKeyYCTVDSIBBFELMS-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.59
Rot. Bonds6

About [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane

[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane (PubChem CID 174576553) has the molecular formula C16H18F3NO5S2 and a molecular weight of 425.45 g/mol. Its IUPAC name is [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
PubChem CID174576553
Molecular FormulaC16H18F3NO5S2
Molecular Weight425.45 g/mol
Exact Mass425.06
IUPAC Name[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
SMILESC.CC(NS(=O)(=O)c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO5S2.CH4/c1-11(19-25(20,21)14-5-3-2-4-6-14)12-7-9-13(10-8-12)24-26(22,23)15(16,17)18;/h2-11,19H,1H3;1H4
InChIKeyYCTVDSIBBFELMS-UHFFFAOYSA-N
XLogP3.59
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
CID 23633403
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 34112734
4-fluoro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
CID 171777388
N-tert-butyl-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126152898
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 74226638
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
CID 175258354
3-(1-hydroxyethyl)-N-(1-phenylethyl)benzenesulfonamide
CID 43507304
4-acetyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2416651
2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-propan-2-ylacetamide
CID 1006268

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane?
The IUPAC name of [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane (CID 174576553) is [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane.
What is the SMILES notation for [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane?
The canonical SMILES for [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane is C.CC(NS(=O)(=O)c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane?
The InChIKey is YCTVDSIBBFELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5S2.CH4/c1-11(19-25(20,21)14-5-3-2-4-6-14)12-7-9-13(10-8-12)24-26(22,23)15(16,17)18;/h2-11,19H,1H3;1H4.
What are the key properties of [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane?
[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane has a molecular weight of 425.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane is sourced from PubChem (CID 174576553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).