5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one

C13H17N3O3S — CID 2956749

IUPAC5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H17N3O3S/c1-9-4-6-16(7-5-9)20(18,19)10-2-3-11-12(8-10)15-13(17)14-11/h2-3,8-9H,4-7H2,1H3,(H2,14,15,17)
InChIKeyOZIIXYBVZYPTQS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.28
Rot. Bonds2

About 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one

5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 2956749) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID2956749
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H17N3O3S/c1-9-4-6-16(7-5-9)20(18,19)10-2-3-11-12(8-10)15-13(17)14-11/h2-3,8-9H,4-7H2,1H3,(H2,14,15,17)
InChIKeyOZIIXYBVZYPTQS-UHFFFAOYSA-N
XLogP1.28
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 2956749) is 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one is CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OZIIXYBVZYPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-4-6-16(7-5-9)20(18,19)10-2-3-11-12(8-10)15-13(17)14-11/h2-3,8-9H,4-7H2,1H3,(H2,14,15,17).
What are the key properties of 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 295.36 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 2956749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).