(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

C18H15BrF2N2OS — CID 58579495

IUPAC(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C(\c1cc(Br)ccc1F)c1cccc(F)c1C#N
InChIInChI=1S/C18H15BrF2N2OS/c1-18(2,3)25(24)23-17(13-9-11(19)7-8-16(13)21)12-5-4-6-15(20)14(12)10-22/h4-9H,1-3H3/b23-17-
InChIKeySAGGBOHVMAKRMQ-QJOMJCCJSA-N
MW425.30 g/mol
LogP4.90
Rot. Bonds3

About (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 58579495) has the molecular formula C18H15BrF2N2OS and a molecular weight of 425.30 g/mol. Its IUPAC name is (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID58579495
Molecular FormulaC18H15BrF2N2OS
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C(\c1cc(Br)ccc1F)c1cccc(F)c1C#N
InChIInChI=1S/C18H15BrF2N2OS/c1-18(2,3)25(24)23-17(13-9-11(19)7-8-16(13)21)12-5-4-6-15(20)14(12)10-22/h4-9H,1-3H3/b23-17-
InChIKeySAGGBOHVMAKRMQ-QJOMJCCJSA-N
XLogP4.90
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile
CID 143994109
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NE)-N-[(3-bromo-4-fluorophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 59596253
(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
CID 87096337
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86651223
(S)-N-[(2-amino-5-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide
CID 125499883
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
CID 86650272
(NZ,R)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 121324402
(R)-N-[1-(5-bromo-2-chlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118305806
(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 58579495) is (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C(\c1cc(Br)ccc1F)c1cccc(F)c1C#N.
What is the InChIKey of (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is SAGGBOHVMAKRMQ-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H15BrF2N2OS/c1-18(2,3)25(24)23-17(13-9-11(19)7-8-16(13)21)12-5-4-6-15(20)14(12)10-22/h4-9H,1-3H3/b23-17-.
What are the key properties of (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 425.30 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58579495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).