1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine

C13H19N5O2S — CID 83017942

IUPAC1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine
SMILESCN1CCN(n2c(N)nc3c(S(C)(=O)=O)cccc32)CC1
InChIInChI=1S/C13H19N5O2S/c1-16-6-8-17(9-7-16)18-10-4-3-5-11(21(2,19)20)12(10)15-13(18)14/h3-5H,6-9H2,1-2H3,(H2,14,15)
InChIKeyKKTJIGAPXMPVJG-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.09
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine

1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine (PubChem CID 83017942) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine
PubChem CID83017942
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine
SMILESCN1CCN(n2c(N)nc3c(S(C)(=O)=O)cccc32)CC1
InChIInChI=1S/C13H19N5O2S/c1-16-6-8-17(9-7-16)18-10-4-3-5-11(21(2,19)20)12(10)15-13(18)14/h3-5H,6-9H2,1-2H3,(H2,14,15)
InChIKeyKKTJIGAPXMPVJG-UHFFFAOYSA-N
XLogP-0.09
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine (CID 83017942) is 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine is CN1CCN(n2c(N)nc3c(S(C)(=O)=O)cccc32)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine?
The InChIKey is KKTJIGAPXMPVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-16-6-8-17(9-7-16)18-10-4-3-5-11(21(2,19)20)12(10)15-13(18)14/h3-5H,6-9H2,1-2H3,(H2,14,15).
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine?
1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine has a molecular weight of 309.39 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 83017942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).