(3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate

C27H32FN5O6S — CID 173489779

IUPAC(3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate
SMILESC=C1/C(=C(\N=CN)Nc2ccc(S(C)(=O)=O)cc2F)OCCN1C1CCN(C(=O)Oc2cccc(OC)c2)CC1
InChIInChI=1S/C27H32FN5O6S/c1-18-25(26(30-17-29)31-24-8-7-22(16-23(24)28)40(3,35)36)38-14-13-33(18)19-9-11-32(12-10-19)27(34)39-21-6-4-5-20(15-21)37-2/h4-8,15-17,19,31H,1,9-14H2,2-3H3,(H2,29,30)/b26-25-
InChIKeyFXLZAZOIRGITGE-QPLCGJKRSA-N
MW573.65 g/mol
LogP3.32
Rot. Bonds7

About (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate

(3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate (PubChem CID 173489779) has the molecular formula C27H32FN5O6S and a molecular weight of 573.65 g/mol. Its IUPAC name is (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate
PubChem CID173489779
Molecular FormulaC27H32FN5O6S
Molecular Weight573.65 g/mol
Exact Mass573.21
IUPAC Name(3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate
SMILESC=C1/C(=C(\N=CN)Nc2ccc(S(C)(=O)=O)cc2F)OCCN1C1CCN(C(=O)Oc2cccc(OC)c2)CC1
InChIInChI=1S/C27H32FN5O6S/c1-18-25(26(30-17-29)31-24-8-7-22(16-23(24)28)40(3,35)36)38-14-13-33(18)19-9-11-32(12-10-19)27(34)39-21-6-4-5-20(15-21)37-2/h4-8,15-17,19,31H,1,9-14H2,2-3H3,(H2,29,30)/b26-25-
InChIKeyFXLZAZOIRGITGE-QPLCGJKRSA-N
XLogP3.32
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
CID 123265312
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide
CID 173475339
(3-methoxyphenyl) 3-aminoazetidine-1-carboxylate
CID 83822781
N-(2,4-difluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 72933025
3-(2-fluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpyrrolidin-2-one
CID 67469697
1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71975359
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90589407
(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325530
N-(2-fluoro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414147
2-methoxyethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017005
cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780559

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate?
The IUPAC name of (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate (CID 173489779) is (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate is C=C1/C(=C(\N=CN)Nc2ccc(S(C)(=O)=O)cc2F)OCCN1C1CCN(C(=O)Oc2cccc(OC)c2)CC1.
What is the InChIKey of (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate?
The InChIKey is FXLZAZOIRGITGE-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H32FN5O6S/c1-18-25(26(30-17-29)31-24-8-7-22(16-23(24)28)40(3,35)36)38-14-13-33(18)19-9-11-32(12-10-19)27(34)39-21-6-4-5-20(15-21)37-2/h4-8,15-17,19,31H,1,9-14H2,2-3H3,(H2,29,30)/b26-25-.
What are the key properties of (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate?
(3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 4-[(2E)-2-[(aminomethylideneamino)-(2-fluoro-4-methylsulfonylanilino)methylidene]-3-methylidenemorpholin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 173489779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).