1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

C22H35N3O4S — CID 91916257

IUPAC1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2CC)CC1
InChIInChI=1S/C22H35N3O4S/c1-3-13-23-22(26)25(20-11-16-29-17-12-20)19-9-14-24(15-10-19)30(27,28)21-8-6-5-7-18(21)4-2/h5-8,19-20H,3-4,9-17H2,1-2H3,(H,23,26)
InChIKeyUHHBSFWEGUJTHO-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.00
Rot. Bonds7

About 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (PubChem CID 91916257) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.

Molecular Properties

Compound Name1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
PubChem CID91916257
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2CC)CC1
InChIInChI=1S/C22H35N3O4S/c1-3-13-23-22(26)25(20-11-16-29-17-12-20)19-9-14-24(15-10-19)30(27,28)21-8-6-5-7-18(21)4-2/h5-8,19-20H,3-4,9-17H2,1-2H3,(H,23,26)
InChIKeyUHHBSFWEGUJTHO-UHFFFAOYSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The IUPAC name of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (CID 91916257) is 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.
What is the SMILES notation for 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The canonical SMILES for 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is CCCNC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2CC)CC1.
What is the InChIKey of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The InChIKey is UHHBSFWEGUJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-3-13-23-22(26)25(20-11-16-29-17-12-20)19-9-14-24(15-10-19)30(27,28)21-8-6-5-7-18(21)4-2/h5-8,19-20H,3-4,9-17H2,1-2H3,(H,23,26).
What are the key properties of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea has a molecular weight of 437.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is sourced from PubChem (CID 91916257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).