1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine

C12H20N2O2S — CID 121183065

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine
SMILESCn1cccc1CN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H20N2O2S/c1-13-7-3-4-11(13)10-14-8-5-12(6-9-14)17(2,15)16/h3-4,7,12H,5-6,8-10H2,1-2H3
InChIKeyOTBFLJCZGMNNBG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.03
Rot. Bonds3

About 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine

1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine (PubChem CID 121183065) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine
PubChem CID121183065
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine
SMILESCn1cccc1CN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H20N2O2S/c1-13-7-3-4-11(13)10-14-8-5-12(6-9-14)17(2,15)16/h3-4,7,12H,5-6,8-10H2,1-2H3
InChIKeyOTBFLJCZGMNNBG-UHFFFAOYSA-N
XLogP1.03
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine (CID 121183065) is 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine is Cn1cccc1CN1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine?
The InChIKey is OTBFLJCZGMNNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-13-7-3-4-11(13)10-14-8-5-12(6-9-14)17(2,15)16/h3-4,7,12H,5-6,8-10H2,1-2H3.
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine?
1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine has a molecular weight of 256.37 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine is sourced from PubChem (CID 121183065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).