2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine

C11H25N3O4S2 — CID 82839899

IUPAC2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine
SMILESCCCC(CN)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C11H25N3O4S2/c1-3-4-11(9-12)13-5-7-14(8-6-13)20(17,18)10-19(2,15)16/h11H,3-10,12H2,1-2H3
InChIKeyFMMRXKUAJQSYQO-UHFFFAOYSA-N
MW327.47 g/mol
LogP-0.94
Rot. Bonds7

About 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine

2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine (PubChem CID 82839899) has the molecular formula C11H25N3O4S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine.

Molecular Properties

Compound Name2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine
PubChem CID82839899
Molecular FormulaC11H25N3O4S2
Molecular Weight327.47 g/mol
Exact Mass327.13
IUPAC Name2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine
SMILESCCCC(CN)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C11H25N3O4S2/c1-3-4-11(9-12)13-5-7-14(8-6-13)20(17,18)10-19(2,15)16/h11H,3-10,12H2,1-2H3
InChIKeyFMMRXKUAJQSYQO-UHFFFAOYSA-N
XLogP-0.94
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine?
The IUPAC name of 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine (CID 82839899) is 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine.
What is the SMILES notation for 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine?
The canonical SMILES for 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine is CCCC(CN)N1CCN(S(=O)(=O)CS(C)(=O)=O)CC1.
What is the InChIKey of 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine?
The InChIKey is FMMRXKUAJQSYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O4S2/c1-3-4-11(9-12)13-5-7-14(8-6-13)20(17,18)10-19(2,15)16/h11H,3-10,12H2,1-2H3.
What are the key properties of 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine?
2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine has a molecular weight of 327.47 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine is sourced from PubChem (CID 82839899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).