2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid

C14H14F2N2O4S — CID 166279535

IUPAC2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESN#Cc1cc(F)c(S(=O)(=O)N2CCC[C@@H](CC(=O)O)C2)c(F)c1
InChIInChI=1S/C14H14F2N2O4S/c15-11-4-10(7-17)5-12(16)14(11)23(21,22)18-3-1-2-9(8-18)6-13(19)20/h4-5,9H,1-3,6,8H2,(H,19,20)/t9-/m0/s1
InChIKeyNYQCZMNAJDOOET-VIFPVBQESA-N
MW344.34 g/mol
LogP1.71
Rot. Bonds4

About 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid

2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid (PubChem CID 166279535) has the molecular formula C14H14F2N2O4S and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid
PubChem CID166279535
Molecular FormulaC14H14F2N2O4S
Molecular Weight344.34 g/mol
Exact Mass344.06
IUPAC Name2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESN#Cc1cc(F)c(S(=O)(=O)N2CCC[C@@H](CC(=O)O)C2)c(F)c1
InChIInChI=1S/C14H14F2N2O4S/c15-11-4-10(7-17)5-12(16)14(11)23(21,22)18-3-1-2-9(8-18)6-13(19)20/h4-5,9H,1-3,6,8H2,(H,19,20)/t9-/m0/s1
InChIKeyNYQCZMNAJDOOET-VIFPVBQESA-N
XLogP1.71
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid (CID 166279535) is 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid is N#Cc1cc(F)c(S(=O)(=O)N2CCC[C@@H](CC(=O)O)C2)c(F)c1.
What is the InChIKey of 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
The InChIKey is NYQCZMNAJDOOET-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F2N2O4S/c15-11-4-10(7-17)5-12(16)14(11)23(21,22)18-3-1-2-9(8-18)6-13(19)20/h4-5,9H,1-3,6,8H2,(H,19,20)/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid?
2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid has a molecular weight of 344.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 166279535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).