methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate

C18H21F3N2O5S2 — CID 175258354

IUPACmethane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
SMILESC.CC(NS(=O)(=O)CC=Cc1cccnc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O5S2.CH4/c1-13(22-28(23,24)11-3-5-14-4-2-10-21-12-14)15-6-8-16(9-7-15)27-29(25,26)17(18,19)20;/h2-10,12-13,22H,11H2,1H3;1H4
InChIKeyOCPHOPZQRPDCGJ-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.64
Rot. Bonds8

About methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate

methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 175258354) has the molecular formula C18H21F3N2O5S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namemethane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
PubChem CID175258354
Molecular FormulaC18H21F3N2O5S2
Molecular Weight466.50 g/mol
Exact Mass466.08
IUPAC Namemethane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
SMILESC.CC(NS(=O)(=O)CC=Cc1cccnc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O5S2.CH4/c1-13(22-28(23,24)11-3-5-14-4-2-10-21-12-14)15-6-8-16(9-7-15)27-29(25,26)17(18,19)20;/h2-10,12-13,22H,11H2,1H3;1H4
InChIKeyOCPHOPZQRPDCGJ-UHFFFAOYSA-N
XLogP3.64
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
CID 174576553
[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
CID 23633403
tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 131726710
2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
CID 81406791
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
2-hydroxy-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 79588957
4-pyridin-3-ylbut-3-enoic acid
CID 439
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
(E)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
N-[(1R)-1-phenylethyl]prop-2-ene-1-sulfonamide
CID 142953388

Frequently Asked Questions

What is the IUPAC name of methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate (CID 175258354) is methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate is C.CC(NS(=O)(=O)CC=Cc1cccnc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OCPHOPZQRPDCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5S2.CH4/c1-13(22-28(23,24)11-3-5-14-4-2-10-21-12-14)15-6-8-16(9-7-15)27-29(25,26)17(18,19)20;/h2-10,12-13,22H,11H2,1H3;1H4.
What are the key properties of methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 466.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[1-(3-pyridin-3-ylprop-2-enylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 175258354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).