1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea

C14H19N3O5S — CID 94779230

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
SMILESCS(=O)(=O)N1CCC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H19N3O5S/c1-23(19,20)17-6-2-3-11(8-17)16-14(18)15-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyVVAVACBZVHNQLV-LLVKDONJSA-N
MW341.39 g/mol
LogP0.96
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea (PubChem CID 94779230) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
PubChem CID94779230
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
SMILESCS(=O)(=O)N1CCC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H19N3O5S/c1-23(19,20)17-6-2-3-11(8-17)16-14(18)15-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyVVAVACBZVHNQLV-LLVKDONJSA-N
XLogP0.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea with MolForge

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Related Compounds

1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47745176
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
6-hydroxy-N-(1-methylsulfonylpiperidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 49081677
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485
N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089191
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876996
N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43061966
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea (CID 94779230) is 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea is CS(=O)(=O)N1CCC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea?
The InChIKey is VVAVACBZVHNQLV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-23(19,20)17-6-2-3-11(8-17)16-14(18)15-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,15,16,18)/t11-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea has a molecular weight of 341.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea is sourced from PubChem (CID 94779230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).