1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine

C13H27N3O2S — CID 106981873

IUPAC1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine
SMILESCC(C)C1(CN2CCN(S(C)(=O)=O)CC2)CCNC1
InChIInChI=1S/C13H27N3O2S/c1-12(2)13(4-5-14-10-13)11-15-6-8-16(9-7-15)19(3,17)18/h12,14H,4-11H2,1-3H3
InChIKeyLXISBTHMWFBJRR-UHFFFAOYSA-N
MW289.45 g/mol
LogP0.20
Rot. Bonds4

About 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine

1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine (PubChem CID 106981873) has the molecular formula C13H27N3O2S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine
PubChem CID106981873
Molecular FormulaC13H27N3O2S
Molecular Weight289.45 g/mol
Exact Mass289.18
IUPAC Name1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine
SMILESCC(C)C1(CN2CCN(S(C)(=O)=O)CC2)CCNC1
InChIInChI=1S/C13H27N3O2S/c1-12(2)13(4-5-14-10-13)11-15-6-8-16(9-7-15)19(3,17)18/h12,14H,4-11H2,1-3H3
InChIKeyLXISBTHMWFBJRR-UHFFFAOYSA-N
XLogP0.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine (CID 106981873) is 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine is CC(C)C1(CN2CCN(S(C)(=O)=O)CC2)CCNC1.
What is the InChIKey of 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine?
The InChIKey is LXISBTHMWFBJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-12(2)13(4-5-14-10-13)11-15-6-8-16(9-7-15)19(3,17)18/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine?
1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine has a molecular weight of 289.45 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(3-propan-2-ylpyrrolidin-3-yl)methyl]piperazine is sourced from PubChem (CID 106981873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).