N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide

C14H19BrFNOS — CID 123426560

IUPACN-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCCCC(=NS(=O)C(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C14H19BrFNOS/c1-5-6-13(17-19(18)14(2,3)4)11-9-10(16)7-8-12(11)15/h7-9H,5-6H2,1-4H3
InChIKeyIWODSMBEXLVVRZ-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.64
Rot. Bonds4

About N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide

N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123426560) has the molecular formula C14H19BrFNOS and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
PubChem CID123426560
Molecular FormulaC14H19BrFNOS
Molecular Weight348.28 g/mol
Exact Mass347.04
IUPAC NameN-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCCCC(=NS(=O)C(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C14H19BrFNOS/c1-5-6-13(17-19(18)14(2,3)4)11-9-10(16)7-8-12(11)15/h7-9H,5-6H2,1-4H3
InChIKeyIWODSMBEXLVVRZ-UHFFFAOYSA-N
XLogP4.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R,E)-N-[1-(5-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86660404
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(R)-N-[(1E)-1-(5-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126877
(NE,S)-N-[(2-bromo-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 88956698
(NE,R)-N-[1-(4-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 135083708
(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide
CID 46188321
(NE)-N-[1-(4-bromophenyl)ethylidene]-2-methylpropane-2-sulfonamide
CID 176435049
(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 16102910
1-(2-bromo-4-fluorophenyl)-N-methoxyethanimine
CID 54147154
(E)-N-[1-(2-bromo-4-fluorophenyl)ethylidene]hydroxylamine
CID 57445059
(NZ,R)-N-[1-(5-bromo-2,4-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 57948956
(E)-N-(1-(2-Fluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide
CID 58082908

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide (CID 123426560) is N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide is CCCC(=NS(=O)C(C)(C)C)c1cc(F)ccc1Br.
What is the InChIKey of N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IWODSMBEXLVVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNOS/c1-5-6-13(17-19(18)14(2,3)4)11-9-10(16)7-8-12(11)15/h7-9H,5-6H2,1-4H3.
What are the key properties of N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 348.28 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123426560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).