2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine

C12H23N5O2S — CID 62375599

IUPAC2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
SMILESCC(CN)CN1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C12H23N5O2S/c1-11(7-13)8-16-3-5-17(6-4-16)20(18,19)12-9-15(2)10-14-12/h9-11H,3-8,13H2,1-2H3
InChIKeyKDALEKKPAFNUSI-UHFFFAOYSA-N
MW301.42 g/mol
LogP-0.68
Rot. Bonds5

About 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine

2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine (PubChem CID 62375599) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
PubChem CID62375599
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
SMILESCC(CN)CN1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C12H23N5O2S/c1-11(7-13)8-16-3-5-17(6-4-16)20(18,19)12-9-15(2)10-14-12/h9-11H,3-8,13H2,1-2H3
InChIKeyKDALEKKPAFNUSI-UHFFFAOYSA-N
XLogP-0.68
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine (CID 62375599) is 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine is CC(CN)CN1CCN(S(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
The InChIKey is KDALEKKPAFNUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-11(7-13)8-16-3-5-17(6-4-16)20(18,19)12-9-15(2)10-14-12/h9-11H,3-8,13H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine has a molecular weight of 301.42 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-amine is sourced from PubChem (CID 62375599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).