N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine

C10H23N3O2S — CID 63005080

IUPACN-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine
SMILESCCC(CNC)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H23N3O2S/c1-4-10(9-11-2)12-5-7-13(8-6-12)16(3,14)15/h10-11H,4-9H2,1-3H3
InChIKeyWTUPRWKXQCGBCJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP-0.44
Rot. Bonds5

About N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine

N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine (PubChem CID 63005080) has the molecular formula C10H23N3O2S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine
PubChem CID63005080
Molecular FormulaC10H23N3O2S
Molecular Weight249.38 g/mol
Exact Mass249.15
IUPAC NameN-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine
SMILESCCC(CNC)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H23N3O2S/c1-4-10(9-11-2)12-5-7-13(8-6-12)16(3,14)15/h10-11H,4-9H2,1-3H3
InChIKeyWTUPRWKXQCGBCJ-UHFFFAOYSA-N
XLogP-0.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine?
The IUPAC name of N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine (CID 63005080) is N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine is CCC(CNC)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine?
The InChIKey is WTUPRWKXQCGBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S/c1-4-10(9-11-2)12-5-7-13(8-6-12)16(3,14)15/h10-11H,4-9H2,1-3H3.
What are the key properties of N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine?
N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine has a molecular weight of 249.38 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 63005080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).