1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea

C20H29N3O5S — CID 654292

IUPAC1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea
SMILESO=C(NC1CCCCC1)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29N3O5S/c24-20(21-15-4-2-1-3-5-15)22-16-8-10-23(11-9-16)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,1-5,8-13H2,(H2,21,22,24)
InChIKeyJODFZIWXSSGRLZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.24
Rot. Bonds4

About 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea

1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea (PubChem CID 654292) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea
PubChem CID654292
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea
SMILESO=C(NC1CCCCC1)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29N3O5S/c24-20(21-15-4-2-1-3-5-15)22-16-8-10-23(11-9-16)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,1-5,8-13H2,(H2,21,22,24)
InChIKeyJODFZIWXSSGRLZ-UHFFFAOYSA-N
XLogP2.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea (CID 654292) is 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea is O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea?
The InChIKey is JODFZIWXSSGRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c24-20(21-15-4-2-1-3-5-15)22-16-8-10-23(11-9-16)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,1-5,8-13H2,(H2,21,22,24).
What are the key properties of 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea?
1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea has a molecular weight of 423.54 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]urea is sourced from PubChem (CID 654292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).