(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid

C14H19FN2O5S — CID 167907126

IUPAC(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid
SMILESCOC1CCN(S(=O)(=O)N[C@H](C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2O5S/c1-22-12-6-8-17(9-7-12)23(20,21)16-13(14(18)19)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-9H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyPNURGSYFTDSWEG-ZDUSSCGKSA-N
MW346.38 g/mol
LogP0.90
Rot. Bonds6

About (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid

(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid (PubChem CID 167907126) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid
PubChem CID167907126
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid
SMILESCOC1CCN(S(=O)(=O)N[C@H](C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2O5S/c1-22-12-6-8-17(9-7-12)23(20,21)16-13(14(18)19)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-9H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyPNURGSYFTDSWEG-ZDUSSCGKSA-N
XLogP0.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid (CID 167907126) is (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid is COC1CCN(S(=O)(=O)N[C@H](C(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid?
The InChIKey is PNURGSYFTDSWEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-22-12-6-8-17(9-7-12)23(20,21)16-13(14(18)19)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-9H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid?
(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 167907126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).