[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid

C15H21FN2O4S — CID 141057193

IUPAC[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(S(=O)(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O4S/c16-14-3-1-12(2-4-14)7-10-23(21,22)18-8-5-13(6-9-18)11-17-15(19)20/h1-4,13,17H,5-11H2,(H,19,20)
InChIKeyJGANUHIHAPLKSF-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.68
Rot. Bonds6

About [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid

[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid (PubChem CID 141057193) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid
PubChem CID141057193
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(S(=O)(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O4S/c16-14-3-1-12(2-4-14)7-10-23(21,22)18-8-5-13(6-9-18)11-17-15(19)20/h1-4,13,17H,5-11H2,(H,19,20)
InChIKeyJGANUHIHAPLKSF-UHFFFAOYSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid (CID 141057193) is [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(S(=O)(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is JGANUHIHAPLKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c16-14-3-1-12(2-4-14)7-10-23(21,22)18-8-5-13(6-9-18)11-17-15(19)20/h1-4,13,17H,5-11H2,(H,19,20).
What are the key properties of [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid?
[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 344.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 141057193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).