(NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide

C15H15ClF5NOS — CID 166114965

IUPAC(NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\c1ccc(F)c(Cl)c1F)[C@@H]1C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15ClF5NOS/c1-14(2,3)24(23)22-13(8-6-9(8)15(19,20)21)7-4-5-10(17)11(16)12(7)18/h4-5,8-9H,6H2,1-3H3/b22-13+/t8-,9-,24-/m1/s1
InChIKeyHPCWYUDHDHKIDX-SXKUQSHDSA-N
MW387.80 g/mol
LogP5.07
Rot. Bonds3

About (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 166114965) has the molecular formula C15H15ClF5NOS and a molecular weight of 387.80 g/mol. Its IUPAC name is (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID166114965
Molecular FormulaC15H15ClF5NOS
Molecular Weight387.80 g/mol
Exact Mass387.05
IUPAC Name(NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\c1ccc(F)c(Cl)c1F)[C@@H]1C[C@H]1C(F)(F)F
InChIInChI=1S/C15H15ClF5NOS/c1-14(2,3)24(23)22-13(8-6-9(8)15(19,20)21)7-4-5-10(17)11(16)12(7)18/h4-5,8-9H,6H2,1-3H3/b22-13+/t8-,9-,24-/m1/s1
InChIKeyHPCWYUDHDHKIDX-SXKUQSHDSA-N
XLogP5.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.80
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide (CID 166114965) is (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C(\c1ccc(F)c(Cl)c1F)[C@@H]1C[C@H]1C(F)(F)F.
What is the InChIKey of (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HPCWYUDHDHKIDX-SXKUQSHDSA-N. The full InChI is InChI=1S/C15H15ClF5NOS/c1-14(2,3)24(23)22-13(8-6-9(8)15(19,20)21)7-4-5-10(17)11(16)12(7)18/h4-5,8-9H,6H2,1-3H3/b22-13+/t8-,9-,24-/m1/s1.
What are the key properties of (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 387.80 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166114965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).