(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine

C11H17N3O2S — CID 97163338

IUPAC(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
SMILESC[C@H]1CN(S(=O)(=O)Cc2ccncc2)CCN1
InChIInChI=1S/C11H17N3O2S/c1-10-8-14(7-6-13-10)17(15,16)9-11-2-4-12-5-3-11/h2-5,10,13H,6-9H2,1H3/t10-/m0/s1
InChIKeyORUUMDSQTWIPSN-JTQLQIEISA-N
MW255.34 g/mol
LogP0.21
Rot. Bonds3

About (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine

(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine (PubChem CID 97163338) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
PubChem CID97163338
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
SMILESC[C@H]1CN(S(=O)(=O)Cc2ccncc2)CCN1
InChIInChI=1S/C11H17N3O2S/c1-10-8-14(7-6-13-10)17(15,16)9-11-2-4-12-5-3-11/h2-5,10,13H,6-9H2,1H3/t10-/m0/s1
InChIKeyORUUMDSQTWIPSN-JTQLQIEISA-N
XLogP0.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine?
The IUPAC name of (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine (CID 97163338) is (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine.
What is the SMILES notation for (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine?
The canonical SMILES for (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine is C[C@H]1CN(S(=O)(=O)Cc2ccncc2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine?
The InChIKey is ORUUMDSQTWIPSN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-10-8-14(7-6-13-10)17(15,16)9-11-2-4-12-5-3-11/h2-5,10,13H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine?
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine has a molecular weight of 255.34 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine is sourced from PubChem (CID 97163338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).