6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole

C13H17N3O2S — CID 62069300

IUPAC6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C3CCNCC3)[nH]c2c1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,16)
InChIKeyVDHVBCHTRHTYCV-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.43
Rot. Bonds2

About 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole

6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole (PubChem CID 62069300) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
PubChem CID62069300
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C3CCNCC3)[nH]c2c1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,16)
InChIKeyVDHVBCHTRHTYCV-UHFFFAOYSA-N
XLogP1.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole?
The IUPAC name of 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole (CID 62069300) is 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole.
What is the SMILES notation for 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole?
The canonical SMILES for 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole is CS(=O)(=O)c1ccc2nc(C3CCNCC3)[nH]c2c1.
What is the InChIKey of 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole?
The InChIKey is VDHVBCHTRHTYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,16).
What are the key properties of 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole?
6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole has a molecular weight of 279.36 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole is sourced from PubChem (CID 62069300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).