1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

C21H32FN3O4S — CID 91906186

IUPAC1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C21H32FN3O4S/c1-3-10-23-21(26)25(19-8-13-29-14-9-19)18-6-11-24(12-7-18)30(27,28)20-15-17(22)5-4-16(20)2/h4-5,15,18-19H,3,6-14H2,1-2H3,(H,23,26)
InChIKeyDDQGEMILYSECDW-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.89
Rot. Bonds6

About 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (PubChem CID 91906186) has the molecular formula C21H32FN3O4S and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.

Molecular Properties

Compound Name1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
PubChem CID91906186
Molecular FormulaC21H32FN3O4S
Molecular Weight441.57 g/mol
Exact Mass441.21
IUPAC Name1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C21H32FN3O4S/c1-3-10-23-21(26)25(19-8-13-29-14-9-19)18-6-11-24(12-7-18)30(27,28)20-15-17(22)5-4-16(20)2/h4-5,15,18-19H,3,6-14H2,1-2H3,(H,23,26)
InChIKeyDDQGEMILYSECDW-UHFFFAOYSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The IUPAC name of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (CID 91906186) is 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.
What is the SMILES notation for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The canonical SMILES for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is CCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1.
What is the InChIKey of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The InChIKey is DDQGEMILYSECDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4S/c1-3-10-23-21(26)25(19-8-13-29-14-9-19)18-6-11-24(12-7-18)30(27,28)20-15-17(22)5-4-16(20)2/h4-5,15,18-19H,3,6-14H2,1-2H3,(H,23,26).
What are the key properties of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea has a molecular weight of 441.57 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is sourced from PubChem (CID 91906186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).