2-piperidin-1-ylsulfonylbenzonitrile

C12H14N2O2S — CID 698002

IUPAC2-piperidin-1-ylsulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H14N2O2S/c13-10-11-6-2-3-7-12(11)17(15,16)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyJLIANLCKGMVFKF-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.73
Rot. Bonds2

About 2-piperidin-1-ylsulfonylbenzonitrile

2-piperidin-1-ylsulfonylbenzonitrile (PubChem CID 698002) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-piperidin-1-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-piperidin-1-ylsulfonylbenzonitrile
PubChem CID698002
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-piperidin-1-ylsulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H14N2O2S/c13-10-11-6-2-3-7-12(11)17(15,16)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyJLIANLCKGMVFKF-UHFFFAOYSA-N
XLogP1.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylsulfonylbenzonitrile?
The IUPAC name of 2-piperidin-1-ylsulfonylbenzonitrile (CID 698002) is 2-piperidin-1-ylsulfonylbenzonitrile.
What is the SMILES notation for 2-piperidin-1-ylsulfonylbenzonitrile?
The canonical SMILES for 2-piperidin-1-ylsulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylsulfonylbenzonitrile?
The InChIKey is JLIANLCKGMVFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-10-11-6-2-3-7-12(11)17(15,16)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 2-piperidin-1-ylsulfonylbenzonitrile?
2-piperidin-1-ylsulfonylbenzonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylsulfonylbenzonitrile is sourced from PubChem (CID 698002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).