4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate

C16H17ClF3N3O5S2 — CID 139490874

IUPAC4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CC=C(c3ccccc3Cl)CC2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H17ClN3O2S.CHF3O3S/c1-17-10-11-19(12-17)22(20,21)18-8-6-13(7-9-18)14-4-2-3-5-15(14)16;2-1(3,4)8(5,6)7/h2-6,10-12H,7-9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyOIDIXICGPWJRNS-UHFFFAOYSA-M
MW487.91 g/mol
LogP1.90
Rot. Bonds3

About 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate

4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate (PubChem CID 139490874) has the molecular formula C16H17ClF3N3O5S2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
PubChem CID139490874
Molecular FormulaC16H17ClF3N3O5S2
Molecular Weight487.91 g/mol
Exact Mass487.03
IUPAC Name4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CC=C(c3ccccc3Cl)CC2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H17ClN3O2S.CHF3O3S/c1-17-10-11-19(12-17)22(20,21)18-8-6-13(7-9-18)14-4-2-3-5-15(14)16;2-1(3,4)8(5,6)7/h2-6,10-12H,7-9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyOIDIXICGPWJRNS-UHFFFAOYSA-M
XLogP1.90
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid
CID 175092287
5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139490785
4-(2-chlorophenyl)-1-[(3-methyl-2H-imidazol-1-yl)sulfonyl]-3,6-dihydro-2H-pyridine
CID 155756446
1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158454189
tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride
CID 161268854
3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
CID 135372914
1-(2-chlorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3819741
4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492971
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine;trifluoromethanesulfonate
CID 157328646
1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione
CID 154697560
tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate
CID 168727150
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate?
The IUPAC name of 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate (CID 139490874) is 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate.
What is the SMILES notation for 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate?
The canonical SMILES for 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)N2CC=C(c3ccccc3Cl)CC2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate?
The InChIKey is OIDIXICGPWJRNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17ClN3O2S.CHF3O3S/c1-17-10-11-19(12-17)22(20,21)18-8-6-13(7-9-18)14-4-2-3-5-15(14)16;2-1(3,4)8(5,6)7/h2-6,10-12H,7-9H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate?
4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate has a molecular weight of 487.91 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate is sourced from PubChem (CID 139490874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).