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

C14H19ClFNOS — CID 46188500

IUPAC(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccc(F)cc1
InChIInChI=1S/C14H19ClFNOS/c1-14(2,3)19(18)17-13(5-4-10-15)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3/b17-13+/t19-/m0/s1
InChIKeyMNNXNHKOUWWQJR-UMEYKSNOSA-N
MW303.83 g/mol
LogP4.10
Rot. Bonds5

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

(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 46188500) has the molecular formula C14H19ClFNOS and a molecular weight of 303.83 g/mol. Its IUPAC name is (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
PubChem CID46188500
Molecular FormulaC14H19ClFNOS
Molecular Weight303.83 g/mol
Exact Mass303.09
IUPAC Name(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccc(F)cc1
InChIInChI=1S/C14H19ClFNOS/c1-14(2,3)19(18)17-13(5-4-10-15)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3/b17-13+/t19-/m0/s1
InChIKeyMNNXNHKOUWWQJR-UMEYKSNOSA-N
XLogP4.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.10
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,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
CID 135077946
(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 135077952
(NE,S)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 135078552
(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

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide (CID 46188500) is (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccc(F)cc1.
What is the InChIKey of (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MNNXNHKOUWWQJR-UMEYKSNOSA-N. The full InChI is InChI=1S/C14H19ClFNOS/c1-14(2,3)19(18)17-13(5-4-10-15)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3/b17-13+/t19-/m0/s1.
What are the key properties of (NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 303.83 g/mol, XLogP of 4.10, 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-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46188500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).