[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine

C12H19N3O2S — CID 97165454

IUPAC[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine
SMILESNC[C@@H]1CCCCN1S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C12H19N3O2S/c13-9-12-3-1-2-8-15(12)18(16,17)10-11-4-6-14-7-5-11/h4-7,12H,1-3,8-10,13H2/t12-/m0/s1
InChIKeyVQHFQJUNEPGHTN-LBPRGKRZSA-N
MW269.37 g/mol
LogP0.72
Rot. Bonds4

About [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine

[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine (PubChem CID 97165454) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine
PubChem CID97165454
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine
SMILESNC[C@@H]1CCCCN1S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C12H19N3O2S/c13-9-12-3-1-2-8-15(12)18(16,17)10-11-4-6-14-7-5-11/h4-7,12H,1-3,8-10,13H2/t12-/m0/s1
InChIKeyVQHFQJUNEPGHTN-LBPRGKRZSA-N
XLogP0.72
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine?
The IUPAC name of [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine (CID 97165454) is [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine?
The canonical SMILES for [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine is NC[C@@H]1CCCCN1S(=O)(=O)Cc1ccncc1.
What is the InChIKey of [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine?
The InChIKey is VQHFQJUNEPGHTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-9-12-3-1-2-8-15(12)18(16,17)10-11-4-6-14-7-5-11/h4-7,12H,1-3,8-10,13H2/t12-/m0/s1.
What are the key properties of [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine?
[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine has a molecular weight of 269.37 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine is sourced from PubChem (CID 97165454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).