2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline

C13H20N4O2S — CID 145076012

IUPAC2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C13H20N4O2S/c1-10-9-16(6-7-17(10)20(2,18)19)13-5-3-4-12(15)11(13)8-14/h3-5,8,10,14H,6-7,9,15H2,1-2H3/b14-8+
InChIKeyRJMXYLVKVTWBGW-RIYZIHGNSA-N
MW296.40 g/mol
LogP0.74
Rot. Bonds3

About 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline

2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline (PubChem CID 145076012) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline
PubChem CID145076012
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C13H20N4O2S/c1-10-9-16(6-7-17(10)20(2,18)19)13-5-3-4-12(15)11(13)8-14/h3-5,8,10,14H,6-7,9,15H2,1-2H3/b14-8+
InChIKeyRJMXYLVKVTWBGW-RIYZIHGNSA-N
XLogP0.74
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline?
The IUPAC name of 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline (CID 145076012) is 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline?
The canonical SMILES for 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline is [H]/N=C/c1c(N)cccc1N1CCN(S(C)(=O)=O)C(C)C1.
What is the InChIKey of 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline?
The InChIKey is RJMXYLVKVTWBGW-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-10-9-16(6-7-17(10)20(2,18)19)13-5-3-4-12(15)11(13)8-14/h3-5,8,10,14H,6-7,9,15H2,1-2H3/b14-8+.
What are the key properties of 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline?
2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline has a molecular weight of 296.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline is sourced from PubChem (CID 145076012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).