1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea

C17H26FN3O4S — CID 50822783

IUPAC1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O4S/c1-25-13-10-20-17(22)19-9-6-14-7-11-21(12-8-14)26(23,24)16-4-2-15(18)3-5-16/h2-5,14H,6-13H2,1H3,(H2,19,20,22)
InChIKeyRUEKTLJUEAVVDV-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.56
Rot. Bonds8

About 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea

1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea (PubChem CID 50822783) has the molecular formula C17H26FN3O4S and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea
PubChem CID50822783
Molecular FormulaC17H26FN3O4S
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O4S/c1-25-13-10-20-17(22)19-9-6-14-7-11-21(12-8-14)26(23,24)16-4-2-15(18)3-5-16/h2-5,14H,6-13H2,1H3,(H2,19,20,22)
InChIKeyRUEKTLJUEAVVDV-UHFFFAOYSA-N
XLogP1.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea (CID 50822783) is 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
The InChIKey is RUEKTLJUEAVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O4S/c1-25-13-10-20-17(22)19-9-6-14-7-11-21(12-8-14)26(23,24)16-4-2-15(18)3-5-16/h2-5,14H,6-13H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea has a molecular weight of 387.48 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 50822783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).