[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate

C21H24FN3O6S — CID 90983522

IUPAC[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate
SMILESNC(=NOC(=O)COc1ccc(CO)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O6S/c22-16-6-10-18(11-7-16)32(28,29)25-12-2-1-3-19(25)21(23)24-31-20(27)14-30-17-8-4-15(13-26)5-9-17/h4-11,19,26H,1-3,12-14H2,(H2,23,24)/t19-/m0/s1
InChIKeyRIRAGIQVNJPQEG-IBGZPJMESA-N
MW465.50 g/mol
LogP1.76
Rot. Bonds8

About [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate

[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate (PubChem CID 90983522) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate.

Molecular Properties

Compound Name[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate
PubChem CID90983522
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate
SMILESNC(=NOC(=O)COc1ccc(CO)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O6S/c22-16-6-10-18(11-7-16)32(28,29)25-12-2-1-3-19(25)21(23)24-31-20(27)14-30-17-8-4-15(13-26)5-9-17/h4-11,19,26H,1-3,12-14H2,(H2,23,24)/t19-/m0/s1
InChIKeyRIRAGIQVNJPQEG-IBGZPJMESA-N
XLogP1.76
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate
CID 57241586
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 86759129
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
N-methyl-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenoxy]acetamide
CID 100814362
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
CID 90796084
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861

Frequently Asked Questions

What is the IUPAC name of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate?
The IUPAC name of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate (CID 90983522) is [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate.
What is the SMILES notation for [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate?
The canonical SMILES for [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate is NC(=NOC(=O)COc1ccc(CO)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate?
The InChIKey is RIRAGIQVNJPQEG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FN3O6S/c22-16-6-10-18(11-7-16)32(28,29)25-12-2-1-3-19(25)21(23)24-31-20(27)14-30-17-8-4-15(13-26)5-9-17/h4-11,19,26H,1-3,12-14H2,(H2,23,24)/t19-/m0/s1.
What are the key properties of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate?
[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate has a molecular weight of 465.50 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate is sourced from PubChem (CID 90983522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).