1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride

C12H20ClN3O3S — CID 82913170

IUPAC1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride
SMILESCCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)nc1CC
InChIInChI=1S/C12H20ClN3O3S/c1-4-6-7-14-12(17)9(3)16-8-11(20(13,18)19)15-10(16)5-2/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyMQSFDNQBHWOMDL-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.85
Rot. Bonds7

About 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride

1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride (PubChem CID 82913170) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride
PubChem CID82913170
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride
SMILESCCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)nc1CC
InChIInChI=1S/C12H20ClN3O3S/c1-4-6-7-14-12(17)9(3)16-8-11(20(13,18)19)15-10(16)5-2/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyMQSFDNQBHWOMDL-UHFFFAOYSA-N
XLogP1.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride (CID 82913170) is 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride is CCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)nc1CC.
What is the InChIKey of 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride?
The InChIKey is MQSFDNQBHWOMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-4-6-7-14-12(17)9(3)16-8-11(20(13,18)19)15-10(16)5-2/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride?
1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82913170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).