2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine

C13H25N5O2S — CID 63340970

IUPAC2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1
InChIInChI=1S/C13H25N5O2S/c1-4-12(9-14)17-5-7-18(8-6-17)21(19,20)13-10-16(3)11(2)15-13/h10,12H,4-9,14H2,1-3H3
InChIKeyMDHMKPCXKUOAKU-UHFFFAOYSA-N
MW315.44 g/mol
LogP-0.23
Rot. Bonds5

About 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine

2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine (PubChem CID 63340970) has the molecular formula C13H25N5O2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
PubChem CID63340970
Molecular FormulaC13H25N5O2S
Molecular Weight315.44 g/mol
Exact Mass315.17
IUPAC Name2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1
InChIInChI=1S/C13H25N5O2S/c1-4-12(9-14)17-5-7-18(8-6-17)21(19,20)13-10-16(3)11(2)15-13/h10,12H,4-9,14H2,1-3H3
InChIKeyMDHMKPCXKUOAKU-UHFFFAOYSA-N
XLogP-0.23
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine?
The IUPAC name of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine (CID 63340970) is 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine.
What is the SMILES notation for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine?
The canonical SMILES for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine is CCC(CN)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1.
What is the InChIKey of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine?
The InChIKey is MDHMKPCXKUOAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S/c1-4-12(9-14)17-5-7-18(8-6-17)21(19,20)13-10-16(3)11(2)15-13/h10,12H,4-9,14H2,1-3H3.
What are the key properties of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine?
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine has a molecular weight of 315.44 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine is sourced from PubChem (CID 63340970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).