(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide

C14H21ClN2O2S — CID 155117003

IUPAC(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ncccc1/C(CCCCl)=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H21ClN2O2S/c1-14(2,3)20(18)17-12(8-5-9-15)11-7-6-10-16-13(11)19-4/h6-7,10H,5,8-9H2,1-4H3/b17-12+/t20-/m0/s1
InChIKeyIYBSRGUHMRSTMB-KZFLWGQDSA-N
MW316.85 g/mol
LogP3.36
Rot. Bonds6

About (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 155117003) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
PubChem CID155117003
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ncccc1/C(CCCCl)=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H21ClN2O2S/c1-14(2,3)20(18)17-12(8-5-9-15)11-7-6-10-16-13(11)19-4/h6-7,10H,5,8-9H2,1-4H3/b17-12+/t20-/m0/s1
InChIKeyIYBSRGUHMRSTMB-KZFLWGQDSA-N
XLogP3.36
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 86674225
N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide
CID 75167332
(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide
CID 46188501
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972
N-(2-chloroethyl)-2-methoxy-N-methylpyridine-3-carboxamide
CID 63391571
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one
CID 105084342
N'-amino-2-methoxypyridine-3-carboximidamide
CID 76975295
1-(2-methoxy-3-pyridinyl)octan-1-one
CID 105086571
N-(2-hydroxy-2-methylpropyl)-2-methoxypyridine-3-carboxamide
CID 65109453
N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
CID 115364804
(NE)-N-[1-(2-fluorophenyl)pent-4-enylidene]-2-methylpropane-2-sulfinamide
CID 129202531
(3-chlorothiophen-2-yl)-(2-methoxy-3-pyridinyl)methanone
CID 107361591

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide (CID 155117003) is (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide is COc1ncccc1/C(CCCCl)=N/[S@@](=O)C(C)(C)C.
What is the InChIKey of (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IYBSRGUHMRSTMB-KZFLWGQDSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-14(2,3)20(18)17-12(8-5-9-15)11-7-6-10-16-13(11)19-4/h6-7,10H,5,8-9H2,1-4H3/b17-12+/t20-/m0/s1.
What are the key properties of (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 316.85 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155117003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).