[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate

C17H18FN5O4S — CID 57241586

IUPAC[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate
SMILESNC(=NOC(=O)c1cnccn1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN5O4S/c18-12-4-6-13(7-5-12)28(25,26)23-10-2-1-3-15(23)16(19)22-27-17(24)14-11-20-8-9-21-14/h4-9,11,15H,1-3,10H2,(H2,19,22)/t15-/m0/s1
InChIKeyQYZFKGCTJAKODP-HNNXBMFYSA-N
MW407.43 g/mol
LogP1.29
Rot. Bonds5

About [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate

[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate (PubChem CID 57241586) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 g/mol. Its IUPAC name is [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate
PubChem CID57241586
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC Name[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate
SMILESNC(=NOC(=O)c1cnccn1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN5O4S/c18-12-4-6-13(7-5-12)28(25,26)23-10-2-1-3-15(23)16(19)22-27-17(24)14-11-20-8-9-21-14/h4-9,11,15H,1-3,10H2,(H2,19,22)/t15-/m0/s1
InChIKeyQYZFKGCTJAKODP-HNNXBMFYSA-N
XLogP1.29
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate?
The IUPAC name of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate (CID 57241586) is [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate.
What is the SMILES notation for [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate?
The canonical SMILES for [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate is NC(=NOC(=O)c1cnccn1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate?
The InChIKey is QYZFKGCTJAKODP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c18-12-4-6-13(7-5-12)28(25,26)23-10-2-1-3-15(23)16(19)22-27-17(24)14-11-20-8-9-21-14/h4-9,11,15H,1-3,10H2,(H2,19,22)/t15-/m0/s1.
What are the key properties of [[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate?
[[amino-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methylidene]amino] pyrazine-2-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 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] pyrazine-2-carboxylate is sourced from PubChem (CID 57241586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).