1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine

C12H25N3O2S — CID 164636576

IUPAC1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine
SMILESCCCS(=O)(=O)N1CC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C12H25N3O2S/c1-3-10-18(16,17)15-5-4-12(11-15)14-8-6-13(2)7-9-14/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyINRNCQVUVSFIDH-LBPRGKRZSA-N
MW275.42 g/mol
LogP0.05
Rot. Bonds4

About 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine

1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine (PubChem CID 164636576) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine
PubChem CID164636576
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine
SMILESCCCS(=O)(=O)N1CC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C12H25N3O2S/c1-3-10-18(16,17)15-5-4-12(11-15)14-8-6-13(2)7-9-14/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyINRNCQVUVSFIDH-LBPRGKRZSA-N
XLogP0.05
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine?
The IUPAC name of 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine (CID 164636576) is 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine is CCCS(=O)(=O)N1CC[C@H](N2CCN(C)CC2)C1.
What is the InChIKey of 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine?
The InChIKey is INRNCQVUVSFIDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-3-10-18(16,17)15-5-4-12(11-15)14-8-6-13(2)7-9-14/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine?
1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine has a molecular weight of 275.42 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3S)-1-propylsulfonylpyrrolidin-3-yl]piperazine is sourced from PubChem (CID 164636576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).