(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide

C15H22ClNOS — CID 46188496

IUPAC(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCc1ccc(/C(CCCCl)=N/[S@@](=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22ClNOS/c1-12-7-9-13(10-8-12)14(6-5-11-16)17-19(18)15(2,3)4/h7-10H,5-6,11H2,1-4H3/b17-14+/t19-/m0/s1
InChIKeyPEDQTEUYNDXJSL-FLXZHSAZSA-N
MW299.87 g/mol
LogP4.27
Rot. Bonds5

About (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 46188496) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide
PubChem CID46188496
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCc1ccc(/C(CCCCl)=N/[S@@](=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22ClNOS/c1-12-7-9-13(10-8-12)14(6-5-11-16)17-19(18)15(2,3)4/h7-10H,5-6,11H2,1-4H3/b17-14+/t19-/m0/s1
InChIKeyPEDQTEUYNDXJSL-FLXZHSAZSA-N
XLogP4.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188500
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
(NE,R)-N-[1-(4-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 135083708
(NE,R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 10900242
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide
CID 46188321
(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide
CID 46188495
(E)-N-(1-(2-Fluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide
CID 58082908
(NE)-N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 58563160
N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 75167331

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide (CID 46188496) is (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide is Cc1ccc(/C(CCCCl)=N/[S@@](=O)C(C)(C)C)cc1.
What is the InChIKey of (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is PEDQTEUYNDXJSL-FLXZHSAZSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-12-7-9-13(10-8-12)14(6-5-11-16)17-19(18)15(2,3)4/h7-10H,5-6,11H2,1-4H3/b17-14+/t19-/m0/s1.
What are the key properties of (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 299.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46188496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).