2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole

C18H27N3O2S — CID 56790705

IUPAC2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(C2CCCN(CCS(C)(=O)=O)C2)nc2ccccc21
InChIInChI=1S/C18H27N3O2S/c1-14(2)21-17-9-5-4-8-16(17)19-18(21)15-7-6-10-20(13-15)11-12-24(3,22)23/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3
InChIKeyNMCAHFYBUZWONX-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.84
Rot. Bonds5

About 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole

2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole (PubChem CID 56790705) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
PubChem CID56790705
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(C2CCCN(CCS(C)(=O)=O)C2)nc2ccccc21
InChIInChI=1S/C18H27N3O2S/c1-14(2)21-17-9-5-4-8-16(17)19-18(21)15-7-6-10-20(13-15)11-12-24(3,22)23/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3
InChIKeyNMCAHFYBUZWONX-UHFFFAOYSA-N
XLogP2.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole (CID 56790705) is 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole is CC(C)n1c(C2CCCN(CCS(C)(=O)=O)C2)nc2ccccc21.
What is the InChIKey of 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
The InChIKey is NMCAHFYBUZWONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-14(2)21-17-9-5-4-8-16(17)19-18(21)15-7-6-10-20(13-15)11-12-24(3,22)23/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3.
What are the key properties of 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole has a molecular weight of 349.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 56790705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).