(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate

C14H18FN3O4S — CID 86759129

IUPAC(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(N)=NOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O4S/c1-10(16)17-22-14(19)13-4-2-3-9-18(13)23(20,21)12-7-5-11(15)6-8-12/h5-8,13H,2-4,9H2,1H3,(H2,16,17)/t13-/m0/s1
InChIKeyPLOKMPKJBVNXHW-ZDUSSCGKSA-N
MW343.38 g/mol
LogP1.20
Rot. Bonds4

About (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate

(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 86759129) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID86759129
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(N)=NOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O4S/c1-10(16)17-22-14(19)13-4-2-3-9-18(13)23(20,21)12-7-5-11(15)6-8-12/h5-8,13H,2-4,9H2,1H3,(H2,16,17)/t13-/m0/s1
InChIKeyPLOKMPKJBVNXHW-ZDUSSCGKSA-N
XLogP1.20
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
CID 90796084
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate
CID 57241586
(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 157080497
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
(2R)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboximidamide
CID 96560387
[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] 2-[4-(hydroxymethyl)phenoxy]acetate
CID 90983522

Frequently Asked Questions

What is the IUPAC name of (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate (CID 86759129) is (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate is CC(N)=NOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is PLOKMPKJBVNXHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-10(16)17-22-14(19)13-4-2-3-9-18(13)23(20,21)12-7-5-11(15)6-8-12/h5-8,13H,2-4,9H2,1H3,(H2,16,17)/t13-/m0/s1.
What are the key properties of (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 86759129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).