2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide

C9H18N4O2S — CID 66135415

IUPAC2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide
SMILESCCCn1cncc1CNCCS(N)(=O)=O
InChIInChI=1S/C9H18N4O2S/c1-2-4-13-8-12-7-9(13)6-11-3-5-16(10,14)15/h7-8,11H,2-6H2,1H3,(H2,10,14,15)
InChIKeyVOJAPAAKBPUADK-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.33
Rot. Bonds7

About 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide

2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide (PubChem CID 66135415) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide
PubChem CID66135415
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide
SMILESCCCn1cncc1CNCCS(N)(=O)=O
InChIInChI=1S/C9H18N4O2S/c1-2-4-13-8-12-7-9(13)6-11-3-5-16(10,14)15/h7-8,11H,2-6H2,1H3,(H2,10,14,15)
InChIKeyVOJAPAAKBPUADK-UHFFFAOYSA-N
XLogP-0.33
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.33
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-propylimidazol-4-yl)methylamino]ethanesulfonamide?
The IUPAC name of 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide (CID 66135415) is 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide is CCCn1cncc1CNCCS(N)(=O)=O.
What is the InChIKey of 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide?
The InChIKey is VOJAPAAKBPUADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-2-4-13-8-12-7-9(13)6-11-3-5-16(10,14)15/h7-8,11H,2-6H2,1H3,(H2,10,14,15).
What are the key properties of 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide?
2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide has a molecular weight of 246.34 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide is sourced from PubChem (CID 66135415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).