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

C16H24ClNO3S — CID 46845709

IUPAC(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CO[C@H](/C=N/[S@@](=O)C(C)(C)C)CCCl)cc1
InChIInChI=1S/C16H24ClNO3S/c1-16(2,3)22(19)18-11-15(9-10-17)21-12-13-5-7-14(20-4)8-6-13/h5-8,11,15H,9-10,12H2,1-4H3/b18-11+/t15-,22-/m0/s1
InChIKeyGIZFJVZFFSYNQA-WBMWLTQASA-N
MW345.89 g/mol
LogP3.74
Rot. Bonds8

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

(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 46845709) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide
PubChem CID46845709
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CO[C@H](/C=N/[S@@](=O)C(C)(C)C)CCCl)cc1
InChIInChI=1S/C16H24ClNO3S/c1-16(2,3)22(19)18-11-15(9-10-17)21-12-13-5-7-14(20-4)8-6-13/h5-8,11,15H,9-10,12H2,1-4H3/b18-11+/t15-,22-/m0/s1
InChIKeyGIZFJVZFFSYNQA-WBMWLTQASA-N
XLogP3.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 53.74
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)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217
(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 11557754
N-[(1S)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propyl]-2-methylpropane-2-sulfinamide
CID 140528978
(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide
CID 134962314
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
(5R)-5-[(4-methoxyphenyl)methoxy]hept-6-enal
CID 71665399
(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 86674225
N-[(2-chloro-4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337611
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(NE,S)-2-methyl-N-(2-methylpropylidene)propane-2-sulfinamide
CID 11344299

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide (CID 46845709) is (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide is COc1ccc(CO[C@H](/C=N/[S@@](=O)C(C)(C)C)CCCl)cc1.
What is the InChIKey of (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is GIZFJVZFFSYNQA-WBMWLTQASA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-16(2,3)22(19)18-11-15(9-10-17)21-12-13-5-7-14(20-4)8-6-13/h5-8,11,15H,9-10,12H2,1-4H3/b18-11+/t15-,22-/m0/s1.
What are the key properties of (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 345.89 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).