[4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine

C12H25N3O3S — CID 55133904

IUPAC[4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine
SMILESCS(=O)(=O)N1CCN(CC2(CN)CCOCC2)CC1
InChIInChI=1S/C12H25N3O3S/c1-19(16,17)15-6-4-14(5-7-15)11-12(10-13)2-8-18-9-3-12/h2-11,13H2,1H3
InChIKeyKNKIKAPRZDKIIX-UHFFFAOYSA-N
MW291.42 g/mol
LogP-0.68
Rot. Bonds4

About [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine

[4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine (PubChem CID 55133904) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine
PubChem CID55133904
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name[4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine
SMILESCS(=O)(=O)N1CCN(CC2(CN)CCOCC2)CC1
InChIInChI=1S/C12H25N3O3S/c1-19(16,17)15-6-4-14(5-7-15)11-12(10-13)2-8-18-9-3-12/h2-11,13H2,1H3
InChIKeyKNKIKAPRZDKIIX-UHFFFAOYSA-N
XLogP-0.68
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine (CID 55133904) is [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine is CS(=O)(=O)N1CCN(CC2(CN)CCOCC2)CC1.
What is the InChIKey of [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine?
The InChIKey is KNKIKAPRZDKIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-19(16,17)15-6-4-14(5-7-15)11-12(10-13)2-8-18-9-3-12/h2-11,13H2,1H3.
What are the key properties of [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine?
[4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine has a molecular weight of 291.42 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfonylpiperazin-1-yl)methyl]oxan-4-yl]methanamine is sourced from PubChem (CID 55133904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).