2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide

C11H20N4O2S — CID 106334710

IUPAC2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1cncn1C1CC1
InChIInChI=1S/C11H20N4O2S/c1-2-14-18(16,17)6-5-12-7-11-8-13-9-15(11)10-3-4-10/h8-10,12,14H,2-7H2,1H3
InChIKeyPLLHNMQXYJDXJL-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.25
Rot. Bonds8

About 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide

2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide (PubChem CID 106334710) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide
PubChem CID106334710
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1cncn1C1CC1
InChIInChI=1S/C11H20N4O2S/c1-2-14-18(16,17)6-5-12-7-11-8-13-9-15(11)10-3-4-10/h8-10,12,14H,2-7H2,1H3
InChIKeyPLLHNMQXYJDXJL-UHFFFAOYSA-N
XLogP0.25
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide (CID 106334710) is 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNCc1cncn1C1CC1.
What is the InChIKey of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide?
The InChIKey is PLLHNMQXYJDXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-2-14-18(16,17)6-5-12-7-11-8-13-9-15(11)10-3-4-10/h8-10,12,14H,2-7H2,1H3.
What are the key properties of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide?
2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide is sourced from PubChem (CID 106334710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).