N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine

C15H25N3O2S — CID 105347634

IUPACN-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine
SMILESCNCCc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H25N3O2S/c1-16-8-7-14-3-5-15(6-4-14)13-17-9-11-18(12-10-17)21(2,19)20/h3-6,16H,7-13H2,1-2H3
InChIKeyANUCYXWUEQFBKQ-UHFFFAOYSA-N
MW311.45 g/mol
LogP0.53
Rot. Bonds6

About N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine

N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine (PubChem CID 105347634) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine
PubChem CID105347634
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine
SMILESCNCCc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H25N3O2S/c1-16-8-7-14-3-5-15(6-4-14)13-17-9-11-18(12-10-17)21(2,19)20/h3-6,16H,7-13H2,1-2H3
InChIKeyANUCYXWUEQFBKQ-UHFFFAOYSA-N
XLogP0.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
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N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
N-methyl-1-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63004193
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CID 38106007

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine?
The IUPAC name of N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine (CID 105347634) is N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine is CNCCc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine?
The InChIKey is ANUCYXWUEQFBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-16-8-7-14-3-5-15(6-4-14)13-17-9-11-18(12-10-17)21(2,19)20/h3-6,16H,7-13H2,1-2H3.
What are the key properties of N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine?
N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine has a molecular weight of 311.45 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine is sourced from PubChem (CID 105347634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).