(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C17H15ClF4N2OS — CID 86612965

IUPAC(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C17H15ClF4N2OS/c1-16(2,3)26(25)24-15(14-5-4-12(18)9-23-14)10-6-11(17(20,21)22)8-13(19)7-10/h4-9H,1-3H3/t26-/m1/s1
InChIKeyMXPSIBYZWOKOQL-AREMUKBSSA-N
MW406.83 g/mol
LogP5.19
Rot. Bonds3

About (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86612965) has the molecular formula C17H15ClF4N2OS and a molecular weight of 406.83 g/mol. Its IUPAC name is (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID86612965
Molecular FormulaC17H15ClF4N2OS
Molecular Weight406.83 g/mol
Exact Mass406.05
IUPAC Name(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C17H15ClF4N2OS/c1-16(2,3)26(25)24-15(14-5-4-12(18)9-23-14)10-6-11(17(20,21)22)8-13(19)7-10/h4-9H,1-3H3/t26-/m1/s1
InChIKeyMXPSIBYZWOKOQL-AREMUKBSSA-N
XLogP5.19
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 86612965) is (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MXPSIBYZWOKOQL-AREMUKBSSA-N. The full InChI is InChI=1S/C17H15ClF4N2OS/c1-16(2,3)26(25)24-15(14-5-4-12(18)9-23-14)10-6-11(17(20,21)22)8-13(19)7-10/h4-9H,1-3H3/t26-/m1/s1.
What are the key properties of (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 406.83 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86612965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).