1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

C20H30FN3O4S — CID 91906184

IUPAC1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FN3O4S/c1-2-11-22-20(25)24(18-9-14-28-15-10-18)17-7-12-23(13-8-17)29(26,27)19-5-3-16(21)4-6-19/h3-6,17-18H,2,7-15H2,1H3,(H,22,25)
InChIKeyIJTUKOJSKVZNCN-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.58
Rot. Bonds6

About 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (PubChem CID 91906184) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
PubChem CID91906184
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FN3O4S/c1-2-11-22-20(25)24(18-9-14-28-15-10-18)17-7-12-23(13-8-17)29(26,27)19-5-3-16(21)4-6-19/h3-6,17-18H,2,7-15H2,1H3,(H,22,25)
InChIKeyIJTUKOJSKVZNCN-UHFFFAOYSA-N
XLogP2.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (CID 91906184) is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is CCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The InChIKey is IJTUKOJSKVZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-2-11-22-20(25)24(18-9-14-28-15-10-18)17-7-12-23(13-8-17)29(26,27)19-5-3-16(21)4-6-19/h3-6,17-18H,2,7-15H2,1H3,(H,22,25).
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea has a molecular weight of 427.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is sourced from PubChem (CID 91906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).