1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol

C14H20FN3O4S — CID 147057160

IUPAC1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol
SMILESNC/C(=C\F)COc1ccc(S(=O)(=O)N2CCC(O)CC2)cn1
InChIInChI=1S/C14H20FN3O4S/c15-7-11(8-16)10-22-14-2-1-13(9-17-14)23(20,21)18-5-3-12(19)4-6-18/h1-2,7,9,12,19H,3-6,8,10,16H2/b11-7+
InChIKeyBCLMYENWJVZHAI-YRNVUSSQSA-N
MW345.40 g/mol
LogP0.42
Rot. Bonds6

About 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol

1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol (PubChem CID 147057160) has the molecular formula C14H20FN3O4S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol
PubChem CID147057160
Molecular FormulaC14H20FN3O4S
Molecular Weight345.40 g/mol
Exact Mass345.12
IUPAC Name1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol
SMILESNC/C(=C\F)COc1ccc(S(=O)(=O)N2CCC(O)CC2)cn1
InChIInChI=1S/C14H20FN3O4S/c15-7-11(8-16)10-22-14-2-1-13(9-17-14)23(20,21)18-5-3-12(19)4-6-18/h1-2,7,9,12,19H,3-6,8,10,16H2/b11-7+
InChIKeyBCLMYENWJVZHAI-YRNVUSSQSA-N
XLogP0.42
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol?
The IUPAC name of 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol (CID 147057160) is 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol.
What is the SMILES notation for 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol?
The canonical SMILES for 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol is NC/C(=C\F)COc1ccc(S(=O)(=O)N2CCC(O)CC2)cn1.
What is the InChIKey of 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol?
The InChIKey is BCLMYENWJVZHAI-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H20FN3O4S/c15-7-11(8-16)10-22-14-2-1-13(9-17-14)23(20,21)18-5-3-12(19)4-6-18/h1-2,7,9,12,19H,3-6,8,10,16H2/b11-7+.
What are the key properties of 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol?
1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol has a molecular weight of 345.40 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-ol is sourced from PubChem (CID 147057160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).