2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide

C9H20N4O2S — CID 62992097

IUPAC2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O2S/c1-8(9(10)11)7-12-3-5-13(6-4-12)16(2,14)15/h8H,3-7H2,1-2H3,(H3,10,11)
InChIKeyQBUIYINHNTWECU-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.86
Rot. Bonds4

About 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide

2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide (PubChem CID 62992097) has the molecular formula C9H20N4O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound Name2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
PubChem CID62992097
Molecular FormulaC9H20N4O2S
Molecular Weight248.35 g/mol
Exact Mass248.13
IUPAC Name2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N4O2S/c1-8(9(10)11)7-12-3-5-13(6-4-12)16(2,14)15/h8H,3-7H2,1-2H3,(H3,10,11)
InChIKeyQBUIYINHNTWECU-UHFFFAOYSA-N
XLogP-0.86
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The IUPAC name of 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide (CID 62992097) is 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The canonical SMILES for 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide is [H]/N=C(\N)C(C)CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
The InChIKey is QBUIYINHNTWECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S/c1-8(9(10)11)7-12-3-5-13(6-4-12)16(2,14)15/h8H,3-7H2,1-2H3,(H3,10,11).
What are the key properties of 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide?
2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide has a molecular weight of 248.35 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 62992097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).