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

C13H17N3O2S — CID 82008772

IUPAC4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(C3CCCCN3)nc12
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)11-7-4-6-9-12(11)16-13(15-9)10-5-2-3-8-14-10/h4,6-7,10,14H,2-3,5,8H2,1H3,(H,15,16)
InChIKeyDDUPEAOMCNVWSM-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.78
Rot. Bonds2

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

4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole (PubChem CID 82008772) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole
PubChem CID82008772
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(C3CCCCN3)nc12
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)11-7-4-6-9-12(11)16-13(15-9)10-5-2-3-8-14-10/h4,6-7,10,14H,2-3,5,8H2,1H3,(H,15,16)
InChIKeyDDUPEAOMCNVWSM-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-2-yl)-4-methyl-1H-benzimidazole
CID 114239782
4-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
CID 82007515
2-(4-methylsulfonyl-1H-benzimidazol-2-yl)cyclohexan-1-amine
CID 82008430
4-tert-butyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 84631003
4,5-dimethyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 25219064
4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole
CID 82008698
2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole
CID 82008360
2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole
CID 82000877
2-(2-chloro-6-methylsulfonylphenyl)piperidine
CID 117437278
4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole
CID 82008605
4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole
CID 82000573
4-methylsulfonyl-2-(methylsulfonylmethyl)-1H-benzimidazole
CID 82007940

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole?
The IUPAC name of 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole (CID 82008772) is 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole.
What is the SMILES notation for 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole?
The canonical SMILES for 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole is CS(=O)(=O)c1cccc2[nH]c(C3CCCCN3)nc12.
What is the InChIKey of 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole?
The InChIKey is DDUPEAOMCNVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)11-7-4-6-9-12(11)16-13(15-9)10-5-2-3-8-14-10/h4,6-7,10,14H,2-3,5,8H2,1H3,(H,15,16).
What are the key properties of 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole?
4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole has a molecular weight of 279.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 82008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).