N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine

C18H17ClF3N3O4S — CID 24811107

IUPACN-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(=NOCc2ccc(Cl)nc2)CC1
InChIInChI=1S/C18H17ClF3N3O4S/c19-17-6-1-13(11-23-17)12-28-24-14-7-9-25(10-8-14)30(26,27)16-4-2-15(3-5-16)29-18(20,21)22/h1-6,11H,7-10,12H2
InChIKeyQQHWFPXSGVKCNS-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.99
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine

N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine (PubChem CID 24811107) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
PubChem CID24811107
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC NameN-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(=NOCc2ccc(Cl)nc2)CC1
InChIInChI=1S/C18H17ClF3N3O4S/c19-17-6-1-13(11-23-17)12-28-24-14-7-9-25(10-8-14)30(26,27)16-4-2-15(3-5-16)29-18(20,21)22/h1-6,11H,7-10,12H2
InChIKeyQQHWFPXSGVKCNS-UHFFFAOYSA-N
XLogP3.99
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-(3-pyridylmethyl)piperazine
CID 828758
5-(3,5-dichlorophenyl)-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
CID 57402300
4-{1-[(3-Chloro-4-methoxyphenyl)sulfonyl]piperidin-4-yl}pyridine
CID 16033050
4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylbenzenesulfonamide
CID 1471205
N-(Tert-butyl)-4-((3-chloro-5-(trifluoromethyl)-2-pyridinyl)oxy)benzenesulfonamide
CID 1471208
4-((3-Chloro-5-(trifluoromethyl)-2-pyridinyl)oxy)-N-(3-methoxypropyl)benzenesulfonamide
CID 3698349
4-[[6-(3-Chloro-4-fluorophenoxy)-3-pyridinyl]sulfonyl]morpholine
CID 18199957
4-[3-[4-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 155513623
4-[1-(5-Chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]pyridine
CID 16033048
5-Chloro-2-((1-((5-fluoro-2-methoxyphenyl)sulfonyl)piperidin-4-yl)oxy)pyridine
CID 71798966
5-Chloro-2-((1-((3,5-difluorophenyl)sulfonyl)piperidin-4-yl)oxy)pyridine
CID 71798968
2-((1-((3-Chloro-4-fluorophenyl)sulfonyl)piperidin-4-yl)oxy)nicotinonitrile
CID 71799061

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine (CID 24811107) is N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(=NOCc2ccc(Cl)nc2)CC1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
The InChIKey is QQHWFPXSGVKCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c19-17-6-1-13(11-23-17)12-28-24-14-7-9-25(10-8-14)30(26,27)16-4-2-15(3-5-16)29-18(20,21)22/h1-6,11H,7-10,12H2.
What are the key properties of N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine has a molecular weight of 463.87 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine is sourced from PubChem (CID 24811107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).