2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide

C11H22N4O2S — CID 64989510

IUPAC2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)N1CCN(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C11H22N4O2S/c1-9(11(12)13)14-4-6-15(7-5-14)18(16,17)8-10-2-3-10/h9-10H,2-8H2,1H3,(H3,12,13)
InChIKeyDIIISPWZSBCJNI-UHFFFAOYSA-N
MW274.39 g/mol
LogP-0.33
Rot. Bonds5

About 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide

2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide (PubChem CID 64989510) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide
PubChem CID64989510
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)N1CCN(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C11H22N4O2S/c1-9(11(12)13)14-4-6-15(7-5-14)18(16,17)8-10-2-3-10/h9-10H,2-8H2,1H3,(H3,12,13)
InChIKeyDIIISPWZSBCJNI-UHFFFAOYSA-N
XLogP-0.33
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-0.33
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-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide (CID 64989510) is 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide is [H]/N=C(\N)C(C)N1CCN(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide?
The InChIKey is DIIISPWZSBCJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-9(11(12)13)14-4-6-15(7-5-14)18(16,17)8-10-2-3-10/h9-10H,2-8H2,1H3,(H3,12,13).
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide?
2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide has a molecular weight of 274.39 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 64989510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).